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AURORAFEINCHEMIE-ZINC00028235

 MMsINC code: MMs00445533
Type: Neutral
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2587 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: 0.0239028  Sterimol/B1: 2.75549  Sterimol/B2: 2.9292  Sterimol/B3: 3.49142
  Sterimol/B4: 4.41087  Sterimol/L: 14.7828 
 
 Surface and Volume Properties
  Accessible surface: 435.751  Positive charged surface: 252.042  Negative charged surface: 183.71  Volume: 203
  Hydrophobic surface: 313.84  Hydrophilic surface: 121.911
 
 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


MMs00445534
AURORAFEINCHEMIE-ZINC00028235