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AURORAFEINCHEMIE-ZINC00028235

 MMsINC code: MMs00445534
Type: Tautomer
Formula: C12H11NO2
SMILES:   O(CC)C(=O)/C(=C/c1ccccc1)/C#N
InChI:   InChI=1/C12H11NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3/b11-8-

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Potential Energy
Epot(MMFF94)=54.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -2.9866  SlogP: 2.15668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699288  Sterimol/B1: 2.68938  Sterimol/B2: 3.04407  Sterimol/B3: 3.25497
  Sterimol/B4: 6.70958  Sterimol/L: 12.4848 
 
 Surface and Volume Properties
  Accessible surface: 431.947  Positive charged surface: 257.882  Negative charged surface: 174.065  Volume: 202.625
  Hydrophobic surface: 312.738  Hydrophilic surface: 119.209
 
 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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Parent related molecule:


MMs00445533
AURORAFEINCHEMIE-ZINC00028235