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ENAMINE-ZINC03469873

 MMsINC code: MMs01460900
Type: Neutral
Formula: C21H17F2NO5
SMILES:   Fc1cc(ccc1F)C(=O)COC(=O)c1cc(OCc2c(noc2C)C)ccc1
InChI:   InChI=1/C21H17F2NO5/c1-12-17(13(2)29-24-12)10-27-16-5-3-4-15(8-16)21(26)28-11-20(25)14-6-7-18(22)19(23)9-14/h3-9H,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.365 g/mol  logS: -5.54723  SlogP: 4.45474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482656  Sterimol/B1: 2.04591  Sterimol/B2: 3.8727  Sterimol/B3: 5.87285
  Sterimol/B4: 7.16  Sterimol/L: 21.1036 
 
 Surface and Volume Properties
  Accessible surface: 671.206  Positive charged surface: 335.436  Negative charged surface: 335.77  Volume: 351.875
  Hydrophobic surface: 561.862  Hydrophilic surface: 109.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.