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PUBCHEM-ZINC01531956

 MMsINC code: MMs02813466
Type: Ionized
Formula: C22H29O4-
SMILES:   Oc1c(C2C=C(CCC2C(C)=C)C)c(O)cc(CCCCC)c1C(=O)[O-]
InChI:   InChI=1/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.47 g/mol  logS: -6.55433  SlogP: 4.20997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108825  Sterimol/B1: 3.04957  Sterimol/B2: 4.92663  Sterimol/B3: 5.61576
  Sterimol/B4: 6.23006  Sterimol/L: 17.7216 
 
 Surface and Volume Properties
  Accessible surface: 641.024  Positive charged surface: 443.461  Negative charged surface: 197.564  Volume: 372.125
  Hydrophobic surface: 470.818  Hydrophilic surface: 170.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02813465
PUBCHEM-ZINC01531956