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ENAMINE-ZINC02636350

 MMsINC code: MMs01265878
Type: Neutral
Formula: C22H25NO5
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(OCC(=O)NCCCc1ccccc1)=O
InChI:   InChI=1/C22H25NO5/c1-26-19-12-10-18(15-20(19)27-2)11-13-22(25)28-16-21(24)23-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,15H,6,9,14,16H2,1-2H3,(H,23,24)/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -4.5769  SlogP: 3.00917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013212  Sterimol/B1: 1.969  Sterimol/B2: 3.61775  Sterimol/B3: 3.61923
  Sterimol/B4: 7.57156  Sterimol/L: 24.5771 
 
 Surface and Volume Properties
  Accessible surface: 738.768  Positive charged surface: 502.878  Negative charged surface: 235.89  Volume: 378.25
  Hydrophobic surface: 624.081  Hydrophilic surface: 114.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.