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ENAMINE-ZINC03345165

 MMsINC code: MMs01385763
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)/C(=C\c1ccc(cc1)C(C)C)/C#N
InChI:   InChI=1/C13H13NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9H,1-2H3,(H,15,16)/b12-7-

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Potential Energy
Epot(MMFF94)=57.5427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.75142  SlogP: 2.80158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875281  Sterimol/B1: 2.48946  Sterimol/B2: 3.24454  Sterimol/B3: 4.09869
  Sterimol/B4: 4.7846  Sterimol/L: 14.2631 
 
 Surface and Volume Properties
  Accessible surface: 439.384  Positive charged surface: 264.718  Negative charged surface: 174.666  Volume: 217.25
  Hydrophobic surface: 249.59  Hydrophilic surface: 189.794
 
 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


MMs01385764
ENAMINE-ZINC03345165