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NCID-ZINC05157112

 MMsINC code: MMs02444559
Type: Neutral
Formula: C14H25NO8
SMILES:   OC1C(O)C(CC(NC2C=C(CO)C(O)C(O)C2O)C1O)CO
InChI:   InChI=1/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7-,8-,9+,10-,11-,12-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=108.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.353 g/mol  logS: 1.17165  SlogP: -4.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116668  Sterimol/B1: 3.45328  Sterimol/B2: 3.54864  Sterimol/B3: 4.21189
  Sterimol/B4: 6.16474  Sterimol/L: 13.6839 
 
 Surface and Volume Properties
  Accessible surface: 547.516  Positive charged surface: 435.19  Negative charged surface: 112.326  Volume: 295.875
  Hydrophobic surface: 207.716  Hydrophilic surface: 339.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs02444560
NCID-ZINC05157112