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PUBCHEM-ZINC05509740

 MMsINC code: MMs03291476
Type: Ionized
Formula: C14H23O8-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1OC(=O)C(CCC)CCC
InChI:   InChI=1/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/p-1/t8-,9-,10+,11-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=50.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.33 g/mol  logS: -2.29137  SlogP: -1.6965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604632  Sterimol/B1: 2.44865  Sterimol/B2: 3.35458  Sterimol/B3: 3.40621
  Sterimol/B4: 8.37278  Sterimol/L: 15.1293 
 
 Surface and Volume Properties
  Accessible surface: 564.146  Positive charged surface: 368.858  Negative charged surface: 195.288  Volume: 291.625
  Hydrophobic surface: 302.405  Hydrophilic surface: 261.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03291475
PUBCHEM-ZINC05509740