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ENAMINE-ZINC05693020

 MMsINC code: MMs01634177
Type: Neutral
Formula: C20H18F2N2O4
SMILES:   FC(F)Oc1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C20H18F2N2O4/c21-20(22)28-16-7-5-15(6-8-16)19(25)10-4-14-3-9-17(18(13-14)24(26)27)23-11-1-2-12-23/h3-10,13,20H,1-2,11-12H2/b10-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.37 g/mol  logS: -5.36778  SlogP: 5.1124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0231494  Sterimol/B1: 3.29994  Sterimol/B2: 3.45472  Sterimol/B3: 4.00919
  Sterimol/B4: 6.3909  Sterimol/L: 17.9428 
 
 Surface and Volume Properties
  Accessible surface: 625.386  Positive charged surface: 322.039  Negative charged surface: 303.347  Volume: 338.875
  Hydrophobic surface: 418.353  Hydrophilic surface: 207.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.