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NCID-ZINC05411529

 MMsINC code: MMs02460257
Type: Neutral
Formula: C12H23NO11
SMILES:   OC(C(NC(=O)C(O)C(O)C(O)C(O)CO)C=O)C(O)C(O)CO
InChI:   InChI=1/C12H23NO11/c14-1-4(7(19)8(20)5(17)2-15)13-12(24)11(23)10(22)9(21)6(18)3-16/h1,4-11,15-23H,2-3H2,(H,13,24)/t4-,5+,6-,7-,8+,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=149.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.312 g/mol  logS: 2.0272  SlogP: -6.819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0591708  Sterimol/B1: 2.97679  Sterimol/B2: 3.24315  Sterimol/B3: 4.01714
  Sterimol/B4: 5.81257  Sterimol/L: 17.7012 
 
 Surface and Volume Properties
  Accessible surface: 568.4  Positive charged surface: 389.074  Negative charged surface: 179.326  Volume: 298.25
  Hydrophobic surface: 175.702  Hydrophilic surface: 392.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.