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ENAMINE-ZINC03257690

 MMsINC code: MMs01334610
Type: Ionized
Formula: C6H9N2O4-
SMILES:   OC1CC(N(C1)C(=O)N)C(=O)[O-]
InChI:   InChI=1/C6H10N2O4/c7-6(12)8-2-3(9)1-4(8)5(10)11/h3-4,9H,1-2H2,(H2,7,12)(H,10,11)/p-1/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=12.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.148 g/mol  logS: -0.00869  SlogP: -2.7498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260461  Sterimol/B1: 3.10381  Sterimol/B2: 3.41049  Sterimol/B3: 3.72667
  Sterimol/B4: 4.98488  Sterimol/L: 9.2 
 
 Surface and Volume Properties
  Accessible surface: 327.73  Positive charged surface: 192.85  Negative charged surface: 134.88  Volume: 143.875
  Hydrophobic surface: 107.77  Hydrophilic surface: 219.96
 
 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:


MMs01334609
ENAMINE-ZINC03257690