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PUBCHEM-ZINC05131764

 MMsINC code: MMs03206651
Type: Neutral
Formula: C7H12N2O6
SMILES:   OC(=O)C(NCC(N)C(O)=O)CC(O)=O
InChI:   InChI=1/C7H12N2O6/c8-3(6(12)13)2-9-4(7(14)15)1-5(10)11/h3-4,9H,1-2,8H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=41.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.181 g/mol  logS: 1.08172  SlogP: -2.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914749  Sterimol/B1: 2.77295  Sterimol/B2: 2.95967  Sterimol/B3: 4.5228
  Sterimol/B4: 5.17607  Sterimol/L: 11.4208 
 
 Surface and Volume Properties
  Accessible surface: 405.357  Positive charged surface: 263.792  Negative charged surface: 141.564  Volume: 182.75
  Hydrophobic surface: 84.6744  Hydrophilic surface: 320.6826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs03206652
PUBCHEM-ZINC05131764