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PUBCHEM-ZINC06123583

 MMsINC code: MMs03549322
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)CC
InChI:   InChI=1/C13H13NO2/c1-3-9-7-11(13(15)16)10-6-8(2)4-5-12(10)14-9/h4-7H,3H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.9319  SlogP: 2.80379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337855  Sterimol/B1: 2.46272  Sterimol/B2: 3.30768  Sterimol/B3: 3.55714
  Sterimol/B4: 7.31662  Sterimol/L: 12.8502 
 
 Surface and Volume Properties
  Accessible surface: 432.123  Positive charged surface: 266.274  Negative charged surface: 160.578  Volume: 213.375
  Hydrophobic surface: 307.983  Hydrophilic surface: 124.14
 
 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


MMs03549323
PUBCHEM-ZINC06123583