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PUBCHEM-ZINC05167463

 MMsINC code: MMs03219702
Type: Neutral
Formula: C13H14N2O4
SMILES:   Oc1cc2c([nH]cc2CC(NC(=O)C)C(O)=O)cc1
InChI:   InChI=1/C13H14N2O4/c1-7(16)15-12(13(18)19)4-8-6-14-11-3-2-9(17)5-10(8)11/h2-3,5-6,12,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -1.52363  SlogP: 1.00527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189311  Sterimol/B1: 2.06513  Sterimol/B2: 2.59694  Sterimol/B3: 4.90968
  Sterimol/B4: 7.96658  Sterimol/L: 12.6523 
 
 Surface and Volume Properties
  Accessible surface: 461.214  Positive charged surface: 273.284  Negative charged surface: 185.38  Volume: 239
  Hydrophobic surface: 244.515  Hydrophilic surface: 216.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03219703
PUBCHEM-ZINC05167463