Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC05062928
MMsINC code: MMs02434689
Type:
Ionized
Formula:
C
1
5
H
1
8
N
3
O
7
-
SMILES:
O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(C(=O)[O-])CO
InChI:
InChI=1/C15H19N3O7/c19-8-11(14(22)23)18-13(21)7-16-12(20)6-17-15(24)25-9-10-4-2-1-3-5-10/h1-5,11,19H,6-9H2,(H,16,20)(H,17,24)(H,18,21)(H,22,23)/p-1/t11-/m0/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)=36.1303 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 352.323 g/mol
logS: -2.00672
SlogP: -2.4776
Reactive groups: 0
Topological Properties
Globularity: 0.0299536
Sterimol/B1: 2.78491
Sterimol/B2: 3.56694
Sterimol/B3: 3.9664
Sterimol/B4: 5.89073
Sterimol/L: 21.3551
Surface and Volume Properties
Accessible surface: 638.008
Positive charged surface: 376.873
Negative charged surface: 261.135
Volume: 311.375
Hydrophobic surface: 349.524
Hydrophilic surface: 288.484
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Acid groups: 2
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs02434688
NCID-ZINC05062928