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PUBCHEM-ZINC05761943

 MMsINC code: MMs03375257
Type: Neutral
Formula: C21H36O4
SMILES:   OC(\C=C(/CC(\C=C\CC)CC)\C)(CC(O)(\C=C/C(O)=O)CC)CC
InChI:   InChI=1/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(25,9-4)16-20(24,8-3)13-12-19(22)23/h10-13,15,18,24-25H,6-9,14,16H2,1-5H3,(H,22,23)/b11-10+,13-12-,17-15+/t18-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.515 g/mol  logS: -5.173  SlogP: 4.6283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167411  Sterimol/B1: 2.349  Sterimol/B2: 4.098  Sterimol/B3: 4.58587
  Sterimol/B4: 10.5324  Sterimol/L: 14.9575 
 
 Surface and Volume Properties
  Accessible surface: 618.118  Positive charged surface: 434.777  Negative charged surface: 183.342  Volume: 374.625
  Hydrophobic surface: 433.15  Hydrophilic surface: 184.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.