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PUBCHEM-ZINC01433178

 MMsINC code: MMs02805149
Type: Neutral
Formula: C13H13NO
SMILES:   Oc1cc(Nc2ccc(cc2)C)ccc1
InChI:   InChI=1/C13H13NO/c1-10-5-7-11(8-6-10)14-12-3-2-4-13(15)9-12/h2-9,14-15H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.253 g/mol  logS: -3.11717  SlogP: 3.44422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596386  Sterimol/B1: 2.69204  Sterimol/B2: 3.22435  Sterimol/B3: 3.54262
  Sterimol/B4: 4.78577  Sterimol/L: 13.0547 
 
 Surface and Volume Properties
  Accessible surface: 429.796  Positive charged surface: 256.043  Negative charged surface: 173.753  Volume: 206.625
  Hydrophobic surface: 357.988  Hydrophilic surface: 71.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.