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PUBCHEM-ZINC05761097

 MMsINC code: MMs03374332
Type: Neutral
Formula: C28H42O2
SMILES:   OC1CC2=CC(=O)C=3C4CCC(C(\C=C/C(C(C)C)C)C)C4(CCC=3C2(CC1)C)C
InChI:   InChI=1/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-23,29H,9-15H2,1-6H3/b8-7-/t18-,19+,21-,22+,23-,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.642 g/mol  logS: -9.24302  SlogP: 6.6539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136021  Sterimol/B1: 2.50797  Sterimol/B2: 2.54441  Sterimol/B3: 6.46647
  Sterimol/B4: 7.55815  Sterimol/L: 17.2465 
 
 Surface and Volume Properties
  Accessible surface: 645.307  Positive charged surface: 463.188  Negative charged surface: 182.118  Volume: 437.375
  Hydrophobic surface: 482.878  Hydrophilic surface: 162.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.