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PUBCHEM-ZINC03870768

 MMsINC code: MMs03079876
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+/m0/s1

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Potential Energy
Epot(MMFF94)=51.8493 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: 0.0862315  Sterimol/B1: 3.0954  Sterimol/B2: 3.26681  Sterimol/B3: 3.36273
  Sterimol/B4: 5.22067  Sterimol/L: 12.8722 
 
 Surface and Volume Properties
  Accessible surface: 403.466  Positive charged surface: 306.532  Negative charged surface: 96.9345  Volume: 190.125
  Hydrophobic surface: 209.688  Hydrophilic surface: 193.778
 
 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.