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IBS-ZINC01650028

 MMsINC code: MMs01771668
Type: Neutral
Formula: C14H15F2NO4
SMILES:   Fc1cc(NC=C(C(OCC)=O)C(OCC)=O)ccc1F
InChI:   InChI=1/C14H15F2NO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-11(15)12(16)7-9/h5-8,17H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.273 g/mol  logS: -3.52422  SlogP: 2.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128632  Sterimol/B1: 2.50036  Sterimol/B2: 2.52287  Sterimol/B3: 2.56054
  Sterimol/B4: 7.26302  Sterimol/L: 15.8943 
 
 Surface and Volume Properties
  Accessible surface: 532.864  Positive charged surface: 309.616  Negative charged surface: 223.248  Volume: 265
  Hydrophobic surface: 418.187  Hydrophilic surface: 114.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.