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PUBCHEM-ZINC06933064

 MMsINC code: MMs03906432
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.945 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: 0.0557582  Sterimol/B1: 2.42454  Sterimol/B2: 4.30122  Sterimol/B3: 4.91031
  Sterimol/B4: 5.46866  Sterimol/L: 18.4193 
 
 Surface and Volume Properties
  Accessible surface: 628.445  Positive charged surface: 516.346  Negative charged surface: 112.099  Volume: 372.125
  Hydrophobic surface: 509.816  Hydrophilic surface: 118.629
 
 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.