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CHEMBRIDGE-ZINC01735370

 MMsINC code: MMs00695127
Type: Tautomer
Formula: C12H13NO3
SMILES:   OC(=O)\C=C/C(=O)NCCc1ccccc1
InChI:   InChI=1/C12H13NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)(H,15,16)/b7-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.09414  SlogP: 0.98607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641583  Sterimol/B1: 3.02654  Sterimol/B2: 3.19382  Sterimol/B3: 3.85826
  Sterimol/B4: 4.37914  Sterimol/L: 15.1331 
 
 Surface and Volume Properties
  Accessible surface: 460.721  Positive charged surface: 269.606  Negative charged surface: 191.115  Volume: 213.125
  Hydrophobic surface: 326.409  Hydrophilic surface: 134.312
 
 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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Parent related molecule:


MMs00695126
CHEMBRIDGE-ZINC01735370