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PUBCHEM-ZINC05765862

 MMsINC code: MMs03379267
Type: Neutral
Formula: C14H14N2O3
SMILES:   O1CCN(CC1)C(=O)\C(=C/c1ccc(O)cc1)\C#N
InChI:   InChI=1/C14H14N2O3/c15-10-12(9-11-1-3-13(17)4-2-11)14(18)16-5-7-19-8-6-16/h1-4,9,17H,5-8H2/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -2.24733  SlogP: 1.15798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25446  Sterimol/B1: 2.97594  Sterimol/B2: 4.68949  Sterimol/B3: 5.28024
  Sterimol/B4: 5.78072  Sterimol/L: 11.4356 
 
 Surface and Volume Properties
  Accessible surface: 465.48  Positive charged surface: 302.436  Negative charged surface: 163.043  Volume: 244.5
  Hydrophobic surface: 304.395  Hydrophilic surface: 161.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.