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ASINEX-ZINC02565464

 MMsINC code: MMs00274886
Type: Neutral
Formula: C14H11NO2
SMILES:   OC(=O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C14H11NO2/c16-14(17)9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -3.41131  SlogP: 3.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713271  Sterimol/B1: 2.8223  Sterimol/B2: 2.89216  Sterimol/B3: 3.26307
  Sterimol/B4: 8.09324  Sterimol/L: 11.9328 
 
 Surface and Volume Properties
  Accessible surface: 428.953  Positive charged surface: 222.563  Negative charged surface: 195.533  Volume: 218.5
  Hydrophobic surface: 339.027  Hydrophilic surface: 89.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00274887
ASINEX-ZINC02565464