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PUBCHEM-ZINC03054268

 MMsINC code: MMs02987017
Type: Neutral
Formula: C22H36O
SMILES:   O=C(C)C1C2(C(CC1C)C1C(CC2)C2(C(CC1)CCCC2)C)C
InChI:   InChI=1/C22H36O/c1-14-13-19-17-9-8-16-7-5-6-11-21(16,3)18(17)10-12-22(19,4)20(14)15(2)23/h14,16-20H,5-13H2,1-4H3/t14-,16-,17+,18+,19+,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.529 g/mol  logS: -8.69073  SlogP: 5.8704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306059  Sterimol/B1: 2.79288  Sterimol/B2: 3.32318  Sterimol/B3: 6.11307
  Sterimol/B4: 6.13716  Sterimol/L: 12.3514 
 
 Surface and Volume Properties
  Accessible surface: 519.794  Positive charged surface: 390.177  Negative charged surface: 129.618  Volume: 340.75
  Hydrophobic surface: 453.158  Hydrophilic surface: 66.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.