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CHEMBRIDGE-ZINC00449285

 MMsINC code: MMs00618156
Type: Tautomer
Formula: C12H15NO3
SMILES:   O(CC)c1ccc(NC(=O)\C=C(/O)\C)cc1
InChI:   InChI=1/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-8,14H,3H2,1-2H3,(H,13,15)/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.15182  SlogP: 2.4856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016989  Sterimol/B1: 2.51019  Sterimol/B2: 2.6817  Sterimol/B3: 2.94554
  Sterimol/B4: 5.38645  Sterimol/L: 16.0427 
 
 Surface and Volume Properties
  Accessible surface: 467.722  Positive charged surface: 302.531  Negative charged surface: 165.191  Volume: 219.25
  Hydrophobic surface: 353.906  Hydrophilic surface: 113.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00618153
CHEMBRIDGE-ZINC00449285