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PUBCHEM-ZINC03757160

 MMsINC code: MMs03071712
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)CC)C
InChI:   InChI=1/C13H13NO2/c1-3-9-4-5-12-10(7-9)11(13(15)16)6-8(2)14-12/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)=49.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.24535  SlogP: 2.80379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419875  Sterimol/B1: 2.0394  Sterimol/B2: 3.42627  Sterimol/B3: 4.91903
  Sterimol/B4: 5.47957  Sterimol/L: 13.0593 
 
 Surface and Volume Properties
  Accessible surface: 433.138  Positive charged surface: 267.843  Negative charged surface: 159.382  Volume: 210.625
  Hydrophobic surface: 305.793  Hydrophilic surface: 127.345
 
 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


MMs03071713
PUBCHEM-ZINC03757160