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PUBCHEM-ZINC05765140

 MMsINC code: MMs03378681
Type: Neutral
Formula: C22H30O3
SMILES:   O1c2c(C3OCC45C(CCC1(C34)C)C(CCC5)(C)C)c(O)cc(c2)C
InChI:   InChI=1/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18-,19-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=288.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -5.87096  SlogP: 5.24122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284014  Sterimol/B1: 2.42356  Sterimol/B2: 2.50699  Sterimol/B3: 6.16048
  Sterimol/B4: 7.18883  Sterimol/L: 13.8223 
 
 Surface and Volume Properties
  Accessible surface: 527.469  Positive charged surface: 385.25  Negative charged surface: 142.219  Volume: 335.75
  Hydrophobic surface: 426.595  Hydrophilic surface: 100.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.