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NCID-ZINC05432830

 MMsINC code: MMs02461570
Type: Neutral
Formula: C14H19NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1/C(/C=CC(O)C1O)=C\C#N
InChI:   InChI=1/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3+/t7-,8+,9-,10-,11-,12-,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=105.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.305 g/mol  logS: -0.23759  SlogP: -3.08692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147325  Sterimol/B1: 2.36168  Sterimol/B2: 4.71012  Sterimol/B3: 4.96854
  Sterimol/B4: 6.32517  Sterimol/L: 12.5311 
 
 Surface and Volume Properties
  Accessible surface: 517.766  Positive charged surface: 367.311  Negative charged surface: 150.455  Volume: 285.25
  Hydrophobic surface: 210.925  Hydrophilic surface: 306.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.