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PUBCHEM-ZINC05501761

 MMsINC code: MMs03289090
Type: Neutral
Formula: C8H18N2O6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NCCN
InChI:   InChI=1/C8H18N2O6/c9-1-2-10-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,11-15H,1-3,9H2,(H,10,16)/t4-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=82.5379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.24 g/mol  logS: 1.55823  SlogP: -4.5028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517081  Sterimol/B1: 2.75023  Sterimol/B2: 3.21399  Sterimol/B3: 3.27414
  Sterimol/B4: 5.36901  Sterimol/L: 15.2632 
 
 Surface and Volume Properties
  Accessible surface: 456.27  Positive charged surface: 338.499  Negative charged surface: 117.771  Volume: 213.25
  Hydrophobic surface: 169.582  Hydrophilic surface: 286.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03289091
PUBCHEM-ZINC05501761