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PUBCHEM-ZINC06426783

 MMsINC code: MMs03726265
Type: Neutral
Formula: C12H13NO3
SMILES:   OC(=O)\C=C(/C(=O)Nc1ccc(cc1)C)\C
InChI:   InChI=1/C12H13NO3/c1-8-3-5-10(6-4-8)13-12(16)9(2)7-11(14)15/h3-7H,1-2H3,(H,13,16)(H,14,15)/b9-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.5795  SlogP: 1.96442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197559  Sterimol/B1: 2.46698  Sterimol/B2: 2.93911  Sterimol/B3: 3.09628
  Sterimol/B4: 4.36938  Sterimol/L: 15.4367 
 
 Surface and Volume Properties
  Accessible surface: 443.284  Positive charged surface: 252.204  Negative charged surface: 191.08  Volume: 211
  Hydrophobic surface: 315.8  Hydrophilic surface: 127.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03726266
PUBCHEM-ZINC06426783