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PUBCHEM-ZINC04762689

 MMsINC code: MMs03167793
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC(=O)C(NC(=O)CNC)CO
InChI:   InChI=1/C6H12N2O4/c1-7-2-5(10)8-4(3-9)6(11)12/h4,7,9H,2-3H2,1H3,(H,8,10)(H,11,12)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=40.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.67665  SlogP: -2.2325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669211  Sterimol/B1: 2.92924  Sterimol/B2: 3.08722  Sterimol/B3: 3.32223
  Sterimol/B4: 4.01809  Sterimol/L: 11.8912 
 
 Surface and Volume Properties
  Accessible surface: 380.753  Positive charged surface: 294.173  Negative charged surface: 86.5799  Volume: 159.625
  Hydrophobic surface: 181.402  Hydrophilic surface: 199.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03167794
PUBCHEM-ZINC04762689