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PUBCHEM-ZINC05167363

 MMsINC code: MMs03219596
Type: Ionized
Formula: C8H13N2O4-
SMILES:   OC1CC(CNC1NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C8H14N2O4/c1-4(11)10-7-6(12)2-5(3-9-7)8(13)14/h5-7,9,12H,2-3H2,1H3,(H,10,11)(H,13,14)/p-1/t5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=-10.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: 0.42102  SlogP: -2.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801331  Sterimol/B1: 2.76294  Sterimol/B2: 3.27009  Sterimol/B3: 3.29872
  Sterimol/B4: 4.42549  Sterimol/L: 12.7317 
 
 Surface and Volume Properties
  Accessible surface: 379.906  Positive charged surface: 239.886  Negative charged surface: 140.02  Volume: 177.25
  Hydrophobic surface: 197.781  Hydrophilic surface: 182.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03219595
PUBCHEM-ZINC05167363