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NCID-ZINC05411556

 MMsINC code: MMs02460268
Type: Neutral
Formula: C8H18N2O7
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NNCCO
InChI:   InChI=1/C8H18N2O7/c11-2-1-9-10-8(17)7(16)6(15)5(14)4(13)3-12/h4-7,9,11-16H,1-3H2,(H,10,17)/t4-,5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=101.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.239 g/mol  logS: 1.75484  SlogP: -4.9646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615825  Sterimol/B1: 2.59572  Sterimol/B2: 3.34171  Sterimol/B3: 3.75174
  Sterimol/B4: 5.47925  Sterimol/L: 15.9816 
 
 Surface and Volume Properties
  Accessible surface: 473.825  Positive charged surface: 342.885  Negative charged surface: 130.94  Volume: 219.75
  Hydrophobic surface: 173.781  Hydrophilic surface: 300.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: no related molecules available.