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CHEMBRIDGE-ZINC04857472

 MMsINC code: MMs00803982
Type: Neutral
Formula: C21H21FN2O3
SMILES:   Fc1ccc(cc1)-c1[n+]([O-])c(-c2ccc(OCCC)cc2)c([n+]([O-])c1C)C
InChI:   InChI=1/C21H21FN2O3/c1-4-13-27-19-11-7-17(8-12-19)21-15(3)23(25)14(2)20(24(21)26)16-5-9-18(22)10-6-16/h5-12H,4,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=117.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.408 g/mol  logS: -5.82666  SlogP: 3.83214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402036  Sterimol/B1: 2.90102  Sterimol/B2: 4.09673  Sterimol/B3: 4.64279
  Sterimol/B4: 6.01119  Sterimol/L: 19.1039 
 
 Surface and Volume Properties
  Accessible surface: 622.847  Positive charged surface: 350.718  Negative charged surface: 270.769  Volume: 349.25
  Hydrophobic surface: 547.623  Hydrophilic surface: 75.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.