Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
ANALYTICONDISCOVERY-ZINC04221799
MMsINC code: MMs00030176
Type:
Ionized
Formula:
C
2
7
H
3
3
N
4
O
7
-
SMILES:
OC1C(NC(=O)CC2(CCCC2)CC(=O)[O-])C=C(CC1O)C(=O)NC(Cc1c2c([nH]
c1)cccc2)C(=O)N
InChI:
InChI=1/C27H34N4O7/c28-25(37)20(10-16-14-29-18-6-2-1-5-17(16)18)31-26(38)15-9-19(24(36)21(32)11-15)30-22(33)12-27(13-23(34)35)7-3-4-8-27/h1-2,5-6,9,14,19-21,24,29,32,36H,3-4,7-8,10-13H2,(H2,28,37)(H,30,33)(H,31,38)(H,34,35)/p-1/t19-,20-,21-,24-/m1/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
format file
Drug Similarity
|
Similarity to PDB ligands
This browser does not support Java Applets.
Get the latest Java Plug-in here
.
download 2D Mol File
download 3D Mol File
Potential Energy
Epot(MMFF94)=47.2529 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 525.582 g/mol
logS: -4.65534
SlogP: -0.69233
Reactive groups: 0
Topological Properties
Globularity: 0.131729
Sterimol/B1: 3.15714
Sterimol/B2: 4.78335
Sterimol/B3: 5.65311
Sterimol/B4: 8.9319
Sterimol/L: 18.0464
Surface and Volume Properties
Accessible surface: 794.209
Positive charged surface: 497.655
Negative charged surface: 293.375
Volume: 481
Hydrophobic surface: 487.698
Hydrophilic surface: 306.511
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 5
Acid groups: 2
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 3
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs00030175
ANALYTICONDISCOVERY-ZINC04221799