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PUBCHEM-ZINC05452569

 MMsINC code: MMs03273279
Type: Neutral
Formula: C28H46O
SMILES:   OC1CC2=CCC3C4CCC(C(C\C=C(/C(C)C)\C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,18,20,22-26,29H,8,10-17H2,1-6H3/b19-7+/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.675 g/mol  logS: -10.1299  SlogP: 7.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719878  Sterimol/B1: 2.02656  Sterimol/B2: 3.95874  Sterimol/B3: 4.76907
  Sterimol/B4: 6.36361  Sterimol/L: 20.7011 
 
 Surface and Volume Properties
  Accessible surface: 689.16  Positive charged surface: 507.826  Negative charged surface: 181.335  Volume: 443.375
  Hydrophobic surface: 537.92  Hydrophilic surface: 151.24
 
 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.