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PUBCHEM-ZINC05761158

 MMsINC code: MMs03374396
Type: Neutral
Formula: C22H32O2
SMILES:   O1c2c(CC3CCC4(C(C13C)C(CC4)C(O)C(C)C)C)cccc2
InChI:   InChI=1/C22H32O2/c1-14(2)19(23)17-10-12-21(3)11-9-16-13-15-7-5-6-8-18(15)24-22(16,4)20(17)21/h5-8,14,16-17,19-20,23H,9-13H2,1-4H3/t16-,17+,19-,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -5.02675  SlogP: 4.83957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196024  Sterimol/B1: 3.09156  Sterimol/B2: 3.31022  Sterimol/B3: 5.10068
  Sterimol/B4: 7.97552  Sterimol/L: 13.7964 
 
 Surface and Volume Properties
  Accessible surface: 545.817  Positive charged surface: 368.668  Negative charged surface: 177.149  Volume: 348.75
  Hydrophobic surface: 455.848  Hydrophilic surface: 89.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.