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ENAMINE-ZINC03257691

 MMsINC code: MMs01334612
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)=15.7754 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: 0.162544  Sterimol/B1: 2.81788  Sterimol/B2: 3.6459  Sterimol/B3: 4.07546
  Sterimol/B4: 4.80216  Sterimol/L: 9.64704 
 
 Surface and Volume Properties
  Accessible surface: 333.815  Positive charged surface: 203.58  Negative charged surface: 130.235  Volume: 145
  Hydrophobic surface: 104.765  Hydrophilic surface: 229.05
 
 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:


MMs01334611
ENAMINE-ZINC03257691