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PUBCHEM-ZINC06069878

 MMsINC code: MMs03522770
Type: Neutral
Formula: C22H30O3
SMILES:   O1c2c(C3OCC45C3C1(CCC4(C)C(CCC5)C)C)c(O)cc(c2)C
InChI:   InChI=1/C22H30O3/c1-13-10-15(23)17-16(11-13)25-21(4)9-8-20(3)14(2)6-5-7-22(20)12-24-18(17)19(21)22/h10-11,14,18-19,23H,5-9,12H2,1-4H3/t14-,18-,19-,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.194 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: 0.12882  Sterimol/B1: 3.61162  Sterimol/B2: 3.94083  Sterimol/B3: 4.3953
  Sterimol/B4: 5.12788  Sterimol/L: 15.1342 
 
 Surface and Volume Properties
  Accessible surface: 530.364  Positive charged surface: 368.644  Negative charged surface: 161.719  Volume: 337.25
  Hydrophobic surface: 432.81  Hydrophilic surface: 97.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.