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CHEMBRIDGE-ZINC01799568

 MMsINC code: MMs00698131
Type: Neutral
Formula: C23H27NO5
SMILES:   O(CCCCC)c1ccc(cc1OC)\C=C\C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C23H27NO5/c1-4-5-8-15-29-20-13-11-17(16-21(20)27-2)12-14-22(25)24-19-10-7-6-9-18(19)23(26)28-3/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H,24,25)/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -5.9026  SlogP: 4.7027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161708  Sterimol/B1: 2.61691  Sterimol/B2: 3.73639  Sterimol/B3: 3.84923
  Sterimol/B4: 10.1298  Sterimol/L: 22.4811 
 
 Surface and Volume Properties
  Accessible surface: 759.872  Positive charged surface: 537.891  Negative charged surface: 221.981  Volume: 393.75
  Hydrophobic surface: 656.918  Hydrophilic surface: 102.954
 
 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.