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ASINEX-ZINC04025218

 MMsINC code: MMs00297198
Type: Neutral
Formula: C22H30O2
SMILES:   O1C2C(CCC1(C=C)C)C(Oc1c2cccc1)(CCC=C(C)C)C
InChI:   InChI=1/C22H30O2/c1-6-21(4)15-13-18-20(24-21)17-11-7-8-12-19(17)23-22(18,5)14-9-10-16(2)3/h6-8,10-12,18,20H,1,9,13-15H2,2-5H3/t18-,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.48 g/mol  logS: -5.34728  SlogP: 6.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250732  Sterimol/B1: 4.02511  Sterimol/B2: 4.44135  Sterimol/B3: 5.2172
  Sterimol/B4: 7.89575  Sterimol/L: 14.1822 
 
 Surface and Volume Properties
  Accessible surface: 596.339  Positive charged surface: 388.187  Negative charged surface: 208.152  Volume: 351.625
  Hydrophobic surface: 515.1  Hydrophilic surface: 81.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.