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PUBCHEM-ZINC00343805

 MMsINC code: MMs02659812
Type: Neutral
Formula: C21H26O3
SMILES:   O1CC(CC(C1)Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChI:   InChI=1/C21H26O3/c1-22-20-7-3-16(4-8-20)11-18-13-19(15-24-14-18)12-17-5-9-21(23-2)10-6-17/h3-10,18-19H,11-15H2,1-2H3/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.436 g/mol  logS: -3.99595  SlogP: 4.14164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730074  Sterimol/B1: 2.11462  Sterimol/B2: 3.64826  Sterimol/B3: 4.56839
  Sterimol/B4: 6.00927  Sterimol/L: 20.0927 
 
 Surface and Volume Properties
  Accessible surface: 609.132  Positive charged surface: 449.755  Negative charged surface: 159.378  Volume: 341.5
  Hydrophobic surface: 573.912  Hydrophilic surface: 35.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.