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ENAMINE-ZINC03257688

 MMsINC code: MMs01334607
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+/m1/s1

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Potential Energy
Epot(MMFF94)=12.6422 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: 0.260514  Sterimol/B1: 3.10322  Sterimol/B2: 3.41207  Sterimol/B3: 3.72619
  Sterimol/B4: 4.98505  Sterimol/L: 9.20018 
 
 Surface and Volume Properties
  Accessible surface: 326.465  Positive charged surface: 191.537  Negative charged surface: 134.928  Volume: 143.875
  Hydrophobic surface: 105.701  Hydrophilic surface: 220.764
 
 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:


MMs01334606
ENAMINE-ZINC03257688