Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
ANALYTICONDISCOVERY-ZINC04277902
MMsINC code: MMs00035443
Type:
Neutral
Formula:
C
2
6
H
3
6
FN
5
O
5
SMILES:
Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C
(=O)N
InChI:
InChI=1/C26H36FN5O5/c27-20-8-4-7-19(16-20)25(35)31-9-10-32(26(36)30-11-13-37-14-12-30)22(17-31)24(34)29-21(23(28)33)15-18-5-2-1-3-6-18/h4,7-8,16,18,21-22H,1-3,5-6,9-15,17H2,(H2,28,33)(H,29,34)/t21-,22+/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)=219.391 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 517.602 g/mol
logS: -5.4163
SlogP: 1.3448
Reactive groups: 0
Topological Properties
Globularity: 0.0694684
Sterimol/B1: 3.68909
Sterimol/B2: 3.85763
Sterimol/B3: 4.26711
Sterimol/B4: 11.0487
Sterimol/L: 17.026
Surface and Volume Properties
Accessible surface: 791.918
Positive charged surface: 571.029
Negative charged surface: 220.89
Volume: 477.25
Hydrophobic surface: 624.562
Hydrophilic surface: 167.356
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
: no related molecules available.