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CHEMBLOCK-ZINC04087458

 MMsINC code: MMs00542118
Type: Neutral
Formula: C13H9NO2
SMILES:   OC(=O)c1cc2c3c([nH]c2cc1)cccc3
InChI:   InChI=1/C13H9NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,14H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.22 g/mol  logS: -3.49086  SlogP: 3.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.42575e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09881  Sterimol/B3: 2.50312
  Sterimol/B4: 6.01076  Sterimol/L: 13.6859 
 
 Surface and Volume Properties
  Accessible surface: 406.708  Positive charged surface: 205.67  Negative charged surface: 190.182  Volume: 197.625
  Hydrophobic surface: 288.391  Hydrophilic surface: 118.317
 
 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
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Ions/Tautomers related molecules


MMs00542119
CHEMBLOCK-ZINC04087458