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PUBCHEM-ZINC06931365

 MMsINC code: MMs03905664
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)=111.023 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: 0.0683205  Sterimol/B1: 2.06954  Sterimol/B2: 4.80569  Sterimol/B3: 4.96668
  Sterimol/B4: 5.56233  Sterimol/L: 18.7484 
 
 Surface and Volume Properties
  Accessible surface: 632.112  Positive charged surface: 515.415  Negative charged surface: 116.697  Volume: 375.625
  Hydrophobic surface: 510.555  Hydrophilic surface: 121.557
 
 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.