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NCID-ZINC01605653

 MMsINC code: MMs02257840
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC(C(NC(=O)CN)C(O)=O)C
InChI:   InChI=1/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=47.9082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.42502  SlogP: -2.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131641  Sterimol/B1: 2.42817  Sterimol/B2: 3.00035  Sterimol/B3: 3.4286
  Sterimol/B4: 6.14139  Sterimol/L: 11.3516 
 
 Surface and Volume Properties
  Accessible surface: 356.582  Positive charged surface: 245.35  Negative charged surface: 111.232  Volume: 154.75
  Hydrophobic surface: 114.457  Hydrophilic surface: 242.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.