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PUBCHEM-ZINC05764463

 MMsINC code: MMs03377974
Type: Neutral
Formula: C22H30O4
SMILES:   O1CCOCC1OC1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C22H30O4/c1-22-9-8-17-16-5-3-15(23)12-14(16)2-4-18(17)19(22)6-7-20(22)26-21-13-24-10-11-25-21/h3,5,12,17-21,23H,2,4,6-11,13H2,1H3/t17-,18-,19+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -4.87842  SlogP: 4.00637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517035  Sterimol/B1: 1.99391  Sterimol/B2: 4.16465  Sterimol/B3: 4.80047
  Sterimol/B4: 4.90744  Sterimol/L: 19.0458 
 
 Surface and Volume Properties
  Accessible surface: 602.562  Positive charged surface: 467.382  Negative charged surface: 135.18  Volume: 356.5
  Hydrophobic surface: 519.266  Hydrophilic surface: 83.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.