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PUBCHEM-ZINC04829435

 MMsINC code: MMs03176576
Type: Neutral
Formula: C12H11NO2
SMILES:   O(C(=O)/C(=C\c1ccc(cc1)C)/C#N)C
InChI:   InChI=1/C12H11NO2/c1-9-3-5-10(6-4-9)7-11(8-13)12(14)15-2/h3-7H,1-2H3/b11-7-

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Potential Energy
Epot(MMFF94)=60.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -3.13331  SlogP: 2.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731735  Sterimol/B1: 2.97265  Sterimol/B2: 3.02872  Sterimol/B3: 3.16932
  Sterimol/B4: 5.57964  Sterimol/L: 12.3782 
 
 Surface and Volume Properties
  Accessible surface: 429.441  Positive charged surface: 270.298  Negative charged surface: 159.142  Volume: 202.75
  Hydrophobic surface: 329.501  Hydrophilic surface: 99.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.