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SIAL-ZINC04533183

 MMsINC code: MMs03918591
Type: Neutral
Formula: C22H36O
SMILES:   OC1CC2=CCC3C4CCC(C(C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H36O/c1-14(2)18-7-8-19-17-6-5-15-13-16(23)9-11-21(15,3)20(17)10-12-22(18,19)4/h5,14,16-20,23H,6-13H2,1-4H3/t16-,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)=351.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.529 g/mol  logS: -7.76085  SlogP: 5.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27916  Sterimol/B1: 2.38412  Sterimol/B2: 3.65116  Sterimol/B3: 4.79345
  Sterimol/B4: 7.24761  Sterimol/L: 12.4441 
 
 Surface and Volume Properties
  Accessible surface: 508.05  Positive charged surface: 388.701  Negative charged surface: 119.35  Volume: 336.875
  Hydrophobic surface: 403.811  Hydrophilic surface: 104.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.