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CHEMDIV-ZINC04918336

 MMsINC code: MMs00966890
Type: Neutral
Formula: C24H26O5
SMILES:   O(CC)c1ccccc1C1CC(=CC(=O)C1C(OCC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C24H26O5/c1-4-28-22-9-7-6-8-19(22)20-14-17(16-10-12-18(27-3)13-11-16)15-21(25)23(20)24(26)29-5-2/h6-13,15,20,23H,4-5,14H2,1-3H3/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.467 g/mol  logS: -5.17317  SlogP: 4.4132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127344  Sterimol/B1: 2.47381  Sterimol/B2: 3.94561  Sterimol/B3: 5.85894
  Sterimol/B4: 10.8936  Sterimol/L: 17.0003 
 
 Surface and Volume Properties
  Accessible surface: 687.851  Positive charged surface: 462.985  Negative charged surface: 224.866  Volume: 388.125
  Hydrophobic surface: 567.221  Hydrophilic surface: 120.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.