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PUBCHEM-ZINC03870769

 MMsINC code: MMs03079877
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC1C(O)C(O)CNC1CNC(=O)C
InChI:   InChI=1/C8H16N2O4/c1-4(11)9-2-5-7(13)8(14)6(12)3-10-5/h5-8,10,12-14H,2-3H2,1H3,(H,9,11)/t5-,6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=52.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.92137  SlogP: -2.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804075  Sterimol/B1: 2.90019  Sterimol/B2: 3.38462  Sterimol/B3: 3.7941
  Sterimol/B4: 4.78655  Sterimol/L: 13.0216 
 
 Surface and Volume Properties
  Accessible surface: 403.04  Positive charged surface: 303.374  Negative charged surface: 99.6662  Volume: 186.75
  Hydrophobic surface: 212.823  Hydrophilic surface: 190.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.