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PUBCHEM-ZINC05761944

 MMsINC code: MMs03375258
Type: Neutral
Formula: C22H38O4
SMILES:   OC(\C=C(/CC(\C=C\CC)CC)\CC)(CC(O)(\C=C/C(O)=O)CC)CC
InChI:   InChI=1/C22H38O4/c1-6-11-12-18(7-2)15-19(8-3)16-22(26,10-5)17-21(25,9-4)14-13-20(23)24/h11-14,16,18,25-26H,6-10,15,17H2,1-5H3,(H,23,24)/b12-11+,14-13-,19-16+/t18-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.542 g/mol  logS: -5.68822  SlogP: 5.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213571  Sterimol/B1: 2.26017  Sterimol/B2: 4.09935  Sterimol/B3: 4.80083
  Sterimol/B4: 10.6984  Sterimol/L: 14.9773 
 
 Surface and Volume Properties
  Accessible surface: 608.948  Positive charged surface: 433.889  Negative charged surface: 175.058  Volume: 390.375
  Hydrophobic surface: 428.42  Hydrophilic surface: 180.528
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.