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IBS-ZINC02122383

 MMsINC code: MMs01790494
Type: Neutral
Formula: C29H50O
SMILES:   OC1CC2C=CC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-27,30H,7-9,12-18H2,1-6H3/t20-,21-,22+,23+,24-,25-,26-,27-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.718 g/mol  logS: -11.2388  SlogP: 7.8807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201353  Sterimol/B1: 3.51015  Sterimol/B2: 5.64882  Sterimol/B3: 6.06312
  Sterimol/B4: 6.33252  Sterimol/L: 14.447 
 
 Surface and Volume Properties
  Accessible surface: 677.921  Positive charged surface: 494.641  Negative charged surface: 183.279  Volume: 461.75
  Hydrophobic surface: 506.703  Hydrophilic surface: 171.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.