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PUBCHEM-ZINC05688736

 MMsINC code: MMs03349128
Type: Neutral
Formula: C8H17NO6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)N(C)C
InChI:   InChI=1/C8H17NO6/c1-9(2)8(15)7(14)6(13)5(12)4(11)3-10/h4-7,10-14H,3H2,1-2H3/t4-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=87.4936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.225 g/mol  logS: 1.35558  SlogP: -3.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908704  Sterimol/B1: 2.47063  Sterimol/B2: 3.50249  Sterimol/B3: 3.87365
  Sterimol/B4: 4.36212  Sterimol/L: 13.6268 
 
 Surface and Volume Properties
  Accessible surface: 414.593  Positive charged surface: 312.93  Negative charged surface: 101.663  Volume: 200.125
  Hydrophobic surface: 206.403  Hydrophilic surface: 208.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.