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PUBCHEM-ZINC05453136

 MMsINC code: MMs03273484
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC(CC(O)CC1)=C\C=C/1\C2CCC(C(CCCC(C)C)C)C2(CCC\1)C
InChI:   InChI=1/C27H46O2/c1-19(2)7-5-8-20(3)25-14-15-26-22(9-6-16-27(25,26)4)11-10-21-17-23(28)12-13-24(29)18-21/h10-11,19-20,23-26,28-29H,5-9,12-18H2,1-4H3/b21-10-,22-11+/t20-,23-,24+,25+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -9.32524  SlogP: 6.8138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605002  Sterimol/B1: 4.10258  Sterimol/B2: 4.14259  Sterimol/B3: 4.16651
  Sterimol/B4: 6.54596  Sterimol/L: 21.5328 
 
 Surface and Volume Properties
  Accessible surface: 721.315  Positive charged surface: 535.093  Negative charged surface: 186.222  Volume: 445.25
  Hydrophobic surface: 551.288  Hydrophilic surface: 170.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.