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PUBCHEM-ZINC06036037

 MMsINC code: MMs03505788
Type: Ionized
Formula: C9H13N2O4-
SMILES:   O=C1NC(CC(=O)[O-])C(=O)NC1C(C)C
InChI:   InChI=1/C9H14N2O4/c1-4(2)7-9(15)10-5(3-6(12)13)8(14)11-7/h4-5,7H,3H2,1-2H3,(H,10,15)(H,11,14)(H,12,13)/p-1/t5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=45.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.213 g/mol  logS: -0.95348  SlogP: -2.2344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275835  Sterimol/B1: 2.29669  Sterimol/B2: 3.63217  Sterimol/B3: 4.19081
  Sterimol/B4: 6.18948  Sterimol/L: 10.6059 
 
 Surface and Volume Properties
  Accessible surface: 391.083  Positive charged surface: 221.774  Negative charged surface: 169.308  Volume: 189.5
  Hydrophobic surface: 147.375  Hydrophilic surface: 243.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03505787
PUBCHEM-ZINC06036037