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PUBCHEM-ZINC06054137

 MMsINC code: MMs03515974
Type: Neutral
Formula: C14H12N2O3
SMILES:   OC(=O)c1ccc(cc1)\C=C(\C(=O)NCC=C)/C#N
InChI:   InChI=1/C14H12N2O3/c1-2-7-16-13(17)12(9-15)8-10-3-5-11(6-4-10)14(18)19/h2-6,8H,1,7H2,(H,16,17)(H,18,19)/b12-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -2.88942  SlogP: 1.59398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617566  Sterimol/B1: 2.44461  Sterimol/B2: 2.87081  Sterimol/B3: 3.82301
  Sterimol/B4: 7.54737  Sterimol/L: 14.9109 
 
 Surface and Volume Properties
  Accessible surface: 494.921  Positive charged surface: 274.065  Negative charged surface: 220.856  Volume: 245.375
  Hydrophobic surface: 241.098  Hydrophilic surface: 253.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03515975
PUBCHEM-ZINC06054137