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PUBCHEM-ZINC03825298

 MMsINC code: MMs03077310
Type: Neutral
Formula: C6H10N2O4
SMILES:   OC(=O)C1(N)CC(NC1)C(O)=O
InChI:   InChI=1/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=48.3358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.156 g/mol  logS: 0.60887  SlogP: -1.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200351  Sterimol/B1: 2.87993  Sterimol/B2: 3.1249  Sterimol/B3: 3.72235
  Sterimol/B4: 4.27688  Sterimol/L: 10.9995 
 
 Surface and Volume Properties
  Accessible surface: 339.893  Positive charged surface: 223.092  Negative charged surface: 116.8  Volume: 146.25
  Hydrophobic surface: 87.4301  Hydrophilic surface: 252.4629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03077311
PUBCHEM-ZINC03825298