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NCID-ZINC01583327

 MMsINC code: MMs02240194
Type: Ionized
Formula: C8H9F3NO5-
SMILES:   FC(F)(F)C(=O)NC(CCC(=O)[O-])C(OC)=O
InChI:   InChI=1/C8H10F3NO5/c1-17-6(15)4(2-3-5(13)14)12-7(16)8(9,10)11/h4H,2-3H2,1H3,(H,12,16)(H,13,14)/p-1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.156 g/mol  logS: -1.59425  SlogP: -0.8435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130521  Sterimol/B1: 3.13252  Sterimol/B2: 3.21154  Sterimol/B3: 5.56189
  Sterimol/B4: 6.00507  Sterimol/L: 10.9302 
 
 Surface and Volume Properties
  Accessible surface: 436.268  Positive charged surface: 196.588  Negative charged surface: 239.68  Volume: 191
  Hydrophobic surface: 155.066  Hydrophilic surface: 281.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02240193
NCID-ZINC01583327