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PUBCHEM-ZINC06071997

 MMsINC code: MMs03524868
Type: Neutral
Formula: C13H9NO2
SMILES:   Oc1c2c(-c3nccc(c3C2=O)C)ccc1
InChI:   InChI=1/C13H9NO2/c1-7-5-6-14-12-8-3-2-4-9(15)11(8)13(16)10(7)12/h2-6,15H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.22 g/mol  logS: -3.0612  SlogP: 2.30702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111997  Sterimol/B1: 2.17578  Sterimol/B2: 2.50384  Sterimol/B3: 2.65459
  Sterimol/B4: 6.12509  Sterimol/L: 11.8697 
 
 Surface and Volume Properties
  Accessible surface: 403.584  Positive charged surface: 247.734  Negative charged surface: 149.729  Volume: 198.5
  Hydrophobic surface: 302.963  Hydrophilic surface: 100.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.