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MAYBRIDGE-ZINC00163687

 MMsINC code: MMs02144634
Type: Neutral
Formula: C11H9NO2
SMILES:   OC(=O)/C(=C\c1ccc(cc1)C)/C#N
InChI:   InChI=1/C11H9NO2/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-6H,1H3,(H,13,14)/b10-6-

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Potential Energy
Epot(MMFF94)=50.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -2.72098  SlogP: 1.9866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621756  Sterimol/B1: 2.66039  Sterimol/B2: 2.86879  Sterimol/B3: 3.5344
  Sterimol/B4: 4.55575  Sterimol/L: 12.8911 
 
 Surface and Volume Properties
  Accessible surface: 394.332  Positive charged surface: 217.654  Negative charged surface: 176.679  Volume: 180.875
  Hydrophobic surface: 241.492  Hydrophilic surface: 152.84
 
 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


MMs02144635
MAYBRIDGE-ZINC00163687