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NCID-ZINC05047981

 MMsINC code: MMs02432430
Type: Neutral
Formula: C7H15NO6
SMILES:   OC(C(O)C(O)C(=O)N)C(O)C(O)C
InChI:   InChI=1/C7H15NO6/c1-2(9)3(10)4(11)5(12)6(13)7(8)14/h2-6,9-13H,1H3,(H2,8,14)/t2-,3-,4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=84.1484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.198 g/mol  logS: 0.81639  SlogP: -3.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754252  Sterimol/B1: 2.49971  Sterimol/B2: 2.96144  Sterimol/B3: 3.35312
  Sterimol/B4: 4.28159  Sterimol/L: 12.3796 
 
 Surface and Volume Properties
  Accessible surface: 385.293  Positive charged surface: 257.749  Negative charged surface: 127.544  Volume: 181.25
  Hydrophobic surface: 113.048  Hydrophilic surface: 272.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.