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ASINEX-ZINC03163645

 MMsINC code: MMs00287524
Type: Neutral
Formula: C13H9NO2
SMILES:   OC(=O)c1[nH]c2c(c1)ccc1c2cccc1
InChI:   InChI=1/C13H9NO2/c15-13(16)11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-11/h1-7,14H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.22 g/mol  logS: -3.67498  SlogP: 3.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.72694e-07  Sterimol/B1: 2.09721  Sterimol/B2: 2.10119  Sterimol/B3: 3.54165
  Sterimol/B4: 5.76864  Sterimol/L: 12.9069 
 
 Surface and Volume Properties
  Accessible surface: 405.13  Positive charged surface: 195.359  Negative charged surface: 193.164  Volume: 200.75
  Hydrophobic surface: 283.469  Hydrophilic surface: 121.661
 
 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


MMs00287525
ASINEX-ZINC03163645