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PUBCHEM-ZINC05762753

 MMsINC code: MMs03376155
Type: Neutral
Formula: C26H44O3
SMILES:   OC(CCCC(C)C1CCC2\C(\CCCC12C)=C/C=C(\C(CO)=C)/CCO)(C)C
InChI:   InChI=1/C26H44O3/c1-19(8-6-15-25(3,4)29)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21(14-17-27)20(2)18-28/h10-11,19,23-24,27-29H,2,6-9,12-18H2,1,3-5H3/b21-10-,22-11-/t19-,23+,24+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.635 g/mol  logS: -7.55064  SlogP: 5.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617762  Sterimol/B1: 2.85855  Sterimol/B2: 4.93082  Sterimol/B3: 5.74971
  Sterimol/B4: 6.61744  Sterimol/L: 20.6763 
 
 Surface and Volume Properties
  Accessible surface: 725.847  Positive charged surface: 533.773  Negative charged surface: 192.073  Volume: 441.125
  Hydrophobic surface: 489.709  Hydrophilic surface: 236.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.