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PUBCHEM-ZINC05523717

 MMsINC code: MMs03296853
Type: Ionized
Formula: C20H31O3-
SMILES:   O=C1CCC(C\C=C\CCCCC)C1C\C=C\CCCC(=O)[O-]
InChI:   InChI=1/C20H32O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,17-18H,2-5,8,11-16H2,1H3,(H,22,23)/p-1/b9-6+,10-7+/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.465 g/mol  logS: -5.247  SlogP: 3.9748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545311  Sterimol/B1: 2.81214  Sterimol/B2: 3.41484  Sterimol/B3: 4.68789
  Sterimol/B4: 7.95601  Sterimol/L: 21.5328 
 
 Surface and Volume Properties
  Accessible surface: 695.255  Positive charged surface: 486.755  Negative charged surface: 208.499  Volume: 350.125
  Hydrophobic surface: 507.127  Hydrophilic surface: 188.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03296852
PUBCHEM-ZINC05523717