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PUBCHEM-ZINC06020533

 MMsINC code: MMs03495620
Type: Neutral
Formula: C29H48O2
SMILES:   OC1CCC2=C(CCCC2)C1\C=C/1\CC2CCC(C(CCCC(O)(C)C)C)C2(CC\1)C
InChI:   InChI=1/C29H48O2/c1-20(8-7-16-28(2,3)31)26-13-12-23-18-21(15-17-29(23,26)4)19-25-24-10-6-5-9-22(24)11-14-27(25)30/h19-20,23,25-27,30-31H,5-18H2,1-4H3/b21-19-/t20-,23-,25-,26-,27+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.701 g/mol  logS: -8.30716  SlogP: 7.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980813  Sterimol/B1: 3.89036  Sterimol/B2: 4.13674  Sterimol/B3: 4.51858
  Sterimol/B4: 8.77299  Sterimol/L: 18.0203 
 
 Surface and Volume Properties
  Accessible surface: 734.483  Positive charged surface: 564.147  Negative charged surface: 170.336  Volume: 469.625
  Hydrophobic surface: 591.297  Hydrophilic surface: 143.186
 
 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.