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CHEMBRIDGE-ZINC01775929

MMsINC code: MMs00696535

Type: Neutral
Formula: C21H25NO3
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)\C=C\C(=O)NCCCC
InChI:   InChI=1/C21H25NO3/c1-3-4-14-22-21(23)13-11-17-10-12-19(20(15-17)24-2)25-16-18-8-6-5-7-9-18/h5-13,15H,3-4,14,16H2,1-2H3,(H,22,23)/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.6222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -4.94969  SlogP: 4.4701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199021  Sterimol/B1: 2.07117  Sterimol/B2: 3.61723  Sterimol/B3: 3.61794
  Sterimol/B4: 8.21353  Sterimol/L: 22.9825 
 
 Surface and Volume Properties
  Accessible surface: 692.021  Positive charged surface: 462.255  Negative charged surface: 229.766  Volume: 353.5
  Hydrophobic surface: 599.639  Hydrophilic surface: 92.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.