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PUBCHEM-ZINC06520348

 MMsINC code: MMs03778822
Type: Neutral
Formula: C23H36O4
SMILES:   O(C)c1c(O)c(CCC(CCCC(CCCC#C)C)C)c(C)c(O)c1OC
InChI:   InChI=1/C23H36O4/c1-7-8-9-11-16(2)12-10-13-17(3)14-15-19-18(4)20(24)22(26-5)23(27-6)21(19)25/h1,16-17,24-25H,8-15H2,2-6H3/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=101.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -7.22346  SlogP: 5.602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412837  Sterimol/B1: 2.14856  Sterimol/B2: 3.85472  Sterimol/B3: 4.04841
  Sterimol/B4: 7.93433  Sterimol/L: 24.2876 
 
 Surface and Volume Properties
  Accessible surface: 735.171  Positive charged surface: 534.96  Negative charged surface: 200.212  Volume: 409.75
  Hydrophobic surface: 608.383  Hydrophilic surface: 126.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.