logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC06775456

 MMsINC code: MMs01207615
Type: Neutral
Formula: C20H20NO3-
SMILES:   O(C)c1cc2c([nH]cc2C(CCc2ccccc2)CC(=O)[O-])cc1
InChI:   InChI=1/C20H21NO3/c1-24-16-9-10-19-17(12-16)18(13-21-19)15(11-20(22)23)8-7-14-5-3-2-4-6-14/h2-6,9-10,12-13,15,21H,7-8,11H2,1H3,(H,22,23)/p-1/t15-/m1/s1

Download   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)=50.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.384 g/mol  logS: -4.431  SlogP: 3.03287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204259  Sterimol/B1: 2.30648  Sterimol/B2: 3.10658  Sterimol/B3: 6.32873
  Sterimol/B4: 8.67272  Sterimol/L: 15.5749 
 
 Surface and Volume Properties
  Accessible surface: 598.412  Positive charged surface: 358.6  Negative charged surface: 236.578  Volume: 323.375
  Hydrophobic surface: 460.632  Hydrophilic surface: 137.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   

Ions/Tautomers related molecules


MMs01207616
COMGENEX-ZINC06775456