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PUBCHEM-ZINC06037919

MMsINC code: MMs03507997

Type: Ionized
Formula: C15H23O7-
SMILES:   O1CC(C)C(O)CC12OC1C(CCC(C1)C(=O)[O-])C2(O)CO
InChI:   InChI=1/C15H24O7/c1-8-6-21-15(5-11(8)17)14(20,7-16)10-3-2-9(13(18)19)4-12(10)22-15/h8-12,16-17,20H,2-7H2,1H3,(H,18,19)/p-1/t8-,9-,10+,11-,12-,14-,15-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.9266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.342 g/mol  logS: -1.0704  SlogP: -1.6116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271703  Sterimol/B1: 3.02239  Sterimol/B2: 4.54076  Sterimol/B3: 4.74024
  Sterimol/B4: 5.67491  Sterimol/L: 12.1073 
 
 Surface and Volume Properties
  Accessible surface: 463.1  Positive charged surface: 321.073  Negative charged surface: 142.028  Volume: 282
  Hydrophobic surface: 300.958  Hydrophilic surface: 162.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 7
 
 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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MMs03507996
PUBCHEM-ZINC06037919