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PUBCHEM-ZINC05821831

 MMsINC code: MMs03400856
Type: Neutral
Formula: C24H32O5
SMILES:   O(CC(O)COCC(CCCC)CC)c1cc(O)c(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C24H32O5/c1-3-5-9-18(4-2)15-28-16-20(25)17-29-21-12-13-22(23(26)14-21)24(27)19-10-7-6-8-11-19/h6-8,10-14,18,20,25-26H,3-5,9,15-17H2,1-2H3/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.515 g/mol  logS: -5.87785  SlogP: 4.5959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285424  Sterimol/B1: 3.65376  Sterimol/B2: 3.72497  Sterimol/B3: 4.52719
  Sterimol/B4: 5.34088  Sterimol/L: 25.4317 
 
 Surface and Volume Properties
  Accessible surface: 755.621  Positive charged surface: 513.67  Negative charged surface: 241.951  Volume: 413
  Hydrophobic surface: 600.906  Hydrophilic surface: 154.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.