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PUBCHEM-ZINC06094833

 MMsINC code: MMs03540923
Type: Neutral
Formula: C22H20O
SMILES:   OC1CCCCC1c1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C22H20O/c23-20-7-2-1-6-18(20)17-12-10-16-9-8-14-4-3-5-15-11-13-19(17)22(16)21(14)15/h3-5,8-13,18,20,23H,1-2,6-7H2/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.401 g/mol  logS: -7.44644  SlogP: 5.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770507  Sterimol/B1: 3.31186  Sterimol/B2: 3.78941  Sterimol/B3: 4.42638
  Sterimol/B4: 6.8207  Sterimol/L: 15.2466 
 
 Surface and Volume Properties
  Accessible surface: 528.805  Positive charged surface: 312.197  Negative charged surface: 185.306  Volume: 306.5
  Hydrophobic surface: 489.457  Hydrophilic surface: 39.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.