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PUBCHEM-ZINC05473025

 MMsINC code: MMs03279461
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1c2cc(ccc2OC1)/C(=N\NC(OCC)=O)/C
InChI:   InChI=1/C12H14N2O4/c1-3-16-12(15)14-13-8(2)9-4-5-10-11(6-9)18-7-17-10/h4-6H,3,7H2,1-2H3,(H,14,15)/b13-8-

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Potential Energy
Epot(MMFF94)=73.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -2.43554  SlogP: 1.8854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300859  Sterimol/B1: 2.73957  Sterimol/B2: 2.82272  Sterimol/B3: 4.12234
  Sterimol/B4: 4.76694  Sterimol/L: 16.3158 
 
 Surface and Volume Properties
  Accessible surface: 489.251  Positive charged surface: 328.478  Negative charged surface: 160.773  Volume: 232.125
  Hydrophobic surface: 335.814  Hydrophilic surface: 153.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.