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MAYBRIDGE-ZINC00158947

 MMsINC code: MMs02143650
Type: Neutral
Formula: C13H15NO2
SMILES:   O1CC\C(=C(/Nc2ccccc2C)\C)\C1=O
InChI:   InChI=1/C13H15NO2/c1-9-5-3-4-6-12(9)14-10(2)11-7-8-16-13(11)15/h3-6,14H,7-8H2,1-2H3/b11-10-

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Potential Energy
Epot(MMFF94)=66.6849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.36906  SlogP: 2.62782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137916  Sterimol/B1: 2.15032  Sterimol/B2: 3.65784  Sterimol/B3: 3.91993
  Sterimol/B4: 6.57488  Sterimol/L: 12.8041 
 
 Surface and Volume Properties
  Accessible surface: 430.222  Positive charged surface: 275.913  Negative charged surface: 154.309  Volume: 217
  Hydrophobic surface: 366.348  Hydrophilic surface: 63.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02143651
MAYBRIDGE-ZINC00158947