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PUBCHEM-ZINC05884336

 MMsINC code: MMs03427994
Type: Neutral
Formula: C12H16N2O4
SMILES:   O(C)c1cc(ccc1OC)/C(=N/NC(OC)=O)/C
InChI:   InChI=1/C12H16N2O4/c1-8(13-14-12(15)18-4)9-5-6-10(16-2)11(7-9)17-3/h5-7H,1-4H3,(H,14,15)/b13-8-

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Potential Energy
Epot(MMFF94)=93.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -2.25399  SlogP: 1.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639287  Sterimol/B1: 2.14729  Sterimol/B2: 2.16915  Sterimol/B3: 4.35991
  Sterimol/B4: 8.15578  Sterimol/L: 14.3803 
 
 Surface and Volume Properties
  Accessible surface: 501.971  Positive charged surface: 387.002  Negative charged surface: 114.969  Volume: 239.25
  Hydrophobic surface: 407.993  Hydrophilic surface: 93.978
 
 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.