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PUBCHEM-ZINC06020541

 MMsINC code: MMs03495629
Type: Ionized
Formula: C17H26O5-2
SMILES:   O(C(CCCC(C\C=C(\C(=C/C(=O)[O-])\C)/C(=O)[O-])C)(C)C)C
InChI:   InChI=1/C17H28O5/c1-12(7-6-10-17(3,4)22-5)8-9-14(16(20)21)13(2)11-15(18)19/h9,11-12H,6-8,10H2,1-5H3,(H,18,19)(H,20,21)/p-2/b13-11+,14-9-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.39 g/mol  logS: -4.39638  SlogP: 0.9804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673614  Sterimol/B1: 2.17749  Sterimol/B2: 3.59905  Sterimol/B3: 3.73046
  Sterimol/B4: 6.48151  Sterimol/L: 18.3863 
 
 Surface and Volume Properties
  Accessible surface: 612.604  Positive charged surface: 389.244  Negative charged surface: 223.36  Volume: 322.5
  Hydrophobic surface: 385.177  Hydrophilic surface: 227.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03495628
PUBCHEM-ZINC06020541