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ASINEX-ZINC03055710

 MMsINC code: MMs00284267
Type: Neutral
Formula: C12H11NO2
SMILES:   OC(=O)c1cc2c(nc1C)c(ccc2)C
InChI:   InChI=1/C12H11NO2/c1-7-4-3-5-9-6-10(12(14)15)8(2)13-11(7)9/h3-6H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -2.41668  SlogP: 2.54984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172742  Sterimol/B1: 2.08967  Sterimol/B2: 2.51607  Sterimol/B3: 2.54262
  Sterimol/B4: 6.61675  Sterimol/L: 11.7008 
 
 Surface and Volume Properties
  Accessible surface: 392.846  Positive charged surface: 237.35  Negative charged surface: 150.838  Volume: 194.5
  Hydrophobic surface: 297.337  Hydrophilic surface: 95.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00284268
ASINEX-ZINC03055710