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PUBCHEM-ZINC05762643

 MMsINC code: MMs03376030
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2(C(CC(O)C=3C2CCC(C=3)(C=C)C)C1(C)C)C
InChI:   InChI=1/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15-,16+,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -4.83454  SlogP: 4.0831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218594  Sterimol/B1: 2.19545  Sterimol/B2: 4.28814  Sterimol/B3: 5.34717
  Sterimol/B4: 6.6052  Sterimol/L: 13.728 
 
 Surface and Volume Properties
  Accessible surface: 518.162  Positive charged surface: 371.215  Negative charged surface: 146.947  Volume: 324.25
  Hydrophobic surface: 334.049  Hydrophilic surface: 184.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.