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PUBCHEM-ZINC06021095

 MMsINC code: MMs03496322
Type: Neutral
Formula: C11H15NO
SMILES:   OC(\C=C\c1ccccc1)C(N)C
InChI:   InChI=1/C11H15NO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,12H2,1H3/b8-7+/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.68029  SlogP: 1.4079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761105  Sterimol/B1: 2.1699  Sterimol/B2: 3.77262  Sterimol/B3: 3.95741
  Sterimol/B4: 4.90905  Sterimol/L: 13.2137 
 
 Surface and Volume Properties
  Accessible surface: 398.223  Positive charged surface: 249.253  Negative charged surface: 148.97  Volume: 192.625
  Hydrophobic surface: 286.028  Hydrophilic surface: 112.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03496323
PUBCHEM-ZINC06021095