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PUBCHEM-ZINC00154468

 MMsINC code: MMs02635768
Type: Neutral
Formula: C13H13NO
SMILES:   Oc1cc(Nc2ccccc2C)ccc1
InChI:   InChI=1/C13H13NO/c1-10-5-2-3-8-13(10)14-11-6-4-7-12(15)9-11/h2-9,14-15H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.253 g/mol  logS: -2.80372  SlogP: 3.44422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544711  Sterimol/B1: 2.0782  Sterimol/B2: 2.52082  Sterimol/B3: 3.3133
  Sterimol/B4: 6.64708  Sterimol/L: 12.3831 
 
 Surface and Volume Properties
  Accessible surface: 415.058  Positive charged surface: 245.814  Negative charged surface: 169.244  Volume: 206.125
  Hydrophobic surface: 353.98  Hydrophilic surface: 61.078
 
 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.