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


PUBCHEM-ZINC02513025

 MMsINC code: MMs02891288
Type: Neutral
Formula: C15H11NO2
SMILES:   OC(=O)c1cc(ccc1)-c1cc2c([nH]cc2)cc1
InChI:   InChI=1/C15H11NO2/c17-15(18)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-16-14/h1-9,16H,(H,17,18)

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)=58.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.258 g/mol  logS: -4.07056  SlogP: 3.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.49338e-07  Sterimol/B1: 2.09799  Sterimol/B2: 2.10256  Sterimol/B3: 2.53546
  Sterimol/B4: 6.48082  Sterimol/L: 15.2456 
 
 Surface and Volume Properties
  Accessible surface: 448.827  Positive charged surface: 217.346  Negative charged surface: 214.324  Volume: 226.625
  Hydrophobic surface: 300.008  Hydrophilic surface: 148.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02891289
PUBCHEM-ZINC02513025