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NCID-ZINC01720855

 MMsINC code: MMs02345761
Type: Neutral
Formula: C12H11NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)CC
InChI:   InChI=1/C12H11NO2/c1-2-8-7-10(12(14)15)9-5-3-4-6-11(9)13-8/h3-7H,2H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -2.45798  SlogP: 2.49537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388527  Sterimol/B1: 2.46444  Sterimol/B2: 3.55466  Sterimol/B3: 3.8467
  Sterimol/B4: 6.79734  Sterimol/L: 11.9893 
 
 Surface and Volume Properties
  Accessible surface: 403.077  Positive charged surface: 241.235  Negative charged surface: 156.572  Volume: 193.375
  Hydrophobic surface: 278.938  Hydrophilic surface: 124.139
 
 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


MMs02345762
NCID-ZINC01720855