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NCID-ZINC05432831

 MMsINC code: MMs02461571
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)=114.139 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: 0.17085  Sterimol/B1: 3.25034  Sterimol/B2: 4.59495  Sterimol/B3: 4.95636
  Sterimol/B4: 6.37284  Sterimol/L: 12.7758 
 
 Surface and Volume Properties
  Accessible surface: 544.646  Positive charged surface: 371.607  Negative charged surface: 173.038  Volume: 284.625
  Hydrophobic surface: 201.629  Hydrophilic surface: 343.017
 
 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.