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PUBCHEM-ZINC05997373

 MMsINC code: MMs03481377
Type: Neutral
Formula: C9H12N2O4
SMILES:   OC1=CN(C=CC1=O)CC(N)C(OC)=O
InChI:   InChI=1/C9H12N2O4/c1-15-9(14)6(10)4-11-3-2-7(12)8(13)5-11/h2-3,5-6,13H,4,10H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=65.6444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.28737  SlogP: -0.7155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0634346  Sterimol/B1: 2.80662  Sterimol/B2: 3.26831  Sterimol/B3: 3.484
  Sterimol/B4: 4.46251  Sterimol/L: 13.4106 
 
 Surface and Volume Properties
  Accessible surface: 414.769  Positive charged surface: 282.127  Negative charged surface: 132.642  Volume: 189.625
  Hydrophobic surface: 235.559  Hydrophilic surface: 179.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.