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NCID-ZINC05411548

 MMsINC code: MMs02460265
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)=107.418 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: 0.0540459  Sterimol/B1: 2.80101  Sterimol/B2: 2.94139  Sterimol/B3: 3.65558
  Sterimol/B4: 5.33507  Sterimol/L: 15.3422 
 
 Surface and Volume Properties
  Accessible surface: 471.281  Positive charged surface: 349.989  Negative charged surface: 121.291  Volume: 219.125
  Hydrophobic surface: 186.951  Hydrophilic surface: 284.33
 
 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.