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AURORAFEINCHEMIE-ZINC06779737

 MMsINC code: MMs00481389
Type: Neutral
Formula: C22H36O
SMILES:   OC1C2(C(CC1=C(C)C)C1C(CC2)C2(C(CC1)CCCC2)C)C
InChI:   InChI=1/C22H36O/c1-14(2)17-13-19-16-9-8-15-7-5-6-11-21(15,3)18(16)10-12-22(19,4)20(17)23/h15-16,18-20,23H,5-13H2,1-4H3/t15-,16-,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)=114.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.529 g/mol  logS: -7.26898  SlogP: 5.7264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110386  Sterimol/B1: 2.09018  Sterimol/B2: 3.7127  Sterimol/B3: 4.05844
  Sterimol/B4: 6.78293  Sterimol/L: 15.4915 
 
 Surface and Volume Properties
  Accessible surface: 541.57  Positive charged surface: 409.105  Negative charged surface: 132.465  Volume: 347.75
  Hydrophobic surface: 477.23  Hydrophilic surface: 64.34
 
 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.