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NCID-ZINC05157260

 MMsINC code: MMs02444568
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-/m0/s1

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Potential Energy
Epot(MMFF94)=128.732 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: 0.131622  Sterimol/B1: 2.21341  Sterimol/B2: 4.94762  Sterimol/B3: 5.09359
  Sterimol/B4: 5.40183  Sterimol/L: 13.2008 
 
 Surface and Volume Properties
  Accessible surface: 538.407  Positive charged surface: 439.074  Negative charged surface: 99.3331  Volume: 295.375
  Hydrophobic surface: 211.513  Hydrophilic surface: 326.894
 
 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


MMs02444569
NCID-ZINC05157260