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PUBCHEM-ZINC06931308

 MMsINC code: MMs03905636
Type: Neutral
Formula: C22H32O5
SMILES:   O(COC)C1CCC2C3C(CCC12C)c1cc(O)c(OCOC)cc1CC3
InChI:   InChI=1/C22H32O5/c1-22-9-8-15-16(18(22)6-7-21(22)27-13-25-3)5-4-14-10-20(26-12-24-2)19(23)11-17(14)15/h10-11,15-16,18,21,23H,4-9,12-13H2,1-3H3/t15-,16-,18-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.493 g/mol  logS: -4.31023  SlogP: 4.22007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202653  Sterimol/B1: 3.38574  Sterimol/B2: 3.98071  Sterimol/B3: 4.86012
  Sterimol/B4: 6.66663  Sterimol/L: 15.4066 
 
 Surface and Volume Properties
  Accessible surface: 613.895  Positive charged surface: 500.873  Negative charged surface: 113.021  Volume: 370.625
  Hydrophobic surface: 496.642  Hydrophilic surface: 117.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.