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ENAMINE-ZINC03345164

 MMsINC code: MMs01385762
Type: Ionized
Formula: C13H12NO2-
SMILES:   O=C([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)/p-1/b12-7+

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Potential Energy
Epot(MMFF94)=30.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.244 g/mol  logS: -4.01187  SlogP: 1.46688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930074  Sterimol/B1: 2.48799  Sterimol/B2: 2.55146  Sterimol/B3: 4.09289
  Sterimol/B4: 5.37813  Sterimol/L: 14.1627 
 
 Surface and Volume Properties
  Accessible surface: 446.517  Positive charged surface: 237.547  Negative charged surface: 208.97  Volume: 217.625
  Hydrophobic surface: 255.962  Hydrophilic surface: 190.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01385761
ENAMINE-ZINC03345164