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PUBCHEM-ZINC05922932

 MMsINC code: MMs03444812
Type: Neutral
Formula: C29H48O
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(CCC(C(C)C)CC)C)C3(CCC\2)C)\C(CC1)=C
InChI:   InChI=1/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13-,25-14+/t22-,23+,26-,27-,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -11.1757  SlogP: 8.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632724  Sterimol/B1: 2.71348  Sterimol/B2: 3.21253  Sterimol/B3: 4.73032
  Sterimol/B4: 9.61212  Sterimol/L: 19.2211 
 
 Surface and Volume Properties
  Accessible surface: 732.198  Positive charged surface: 527.064  Negative charged surface: 205.134  Volume: 469.875
  Hydrophobic surface: 567.635  Hydrophilic surface: 164.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.