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PUBCHEM-ZINC05441019

 MMsINC code: MMs03269803
Type: Neutral
Formula: C27H44O
SMILES:   OC1CCC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)C=CC2=C1)C
InChI:   InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,21-25,28H,6-8,11-16H2,1-5H3/t19-,21+,22+,23+,24-,25+,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -10.4456  SlogP: 7.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979438  Sterimol/B1: 2.61594  Sterimol/B2: 3.52871  Sterimol/B3: 4.39242
  Sterimol/B4: 8.68203  Sterimol/L: 17.4808 
 
 Surface and Volume Properties
  Accessible surface: 671.236  Positive charged surface: 494.231  Negative charged surface: 177.005  Volume: 424.625
  Hydrophobic surface: 514.376  Hydrophilic surface: 156.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.