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ENAMINE-ZINC00569903

MMsINC code: MMs01233404

Type: Ionized
Formula: C17H8F3O5-
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C17H9F3O5/c18-17(19,20)15-13(8-1-3-9(4-2-8)16(23)24)14(22)11-6-5-10(21)7-12(11)25-15/h1-7,21H,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.24 g/mol  logS: -5.50897  SlogP: 2.7243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0568098  Sterimol/B1: 2.34271  Sterimol/B2: 3.54934  Sterimol/B3: 4.53878
  Sterimol/B4: 5.87098  Sterimol/L: 16.3737 
 
 Surface and Volume Properties
  Accessible surface: 517.035  Positive charged surface: 207.505  Negative charged surface: 309.53  Volume: 273.375
  Hydrophobic surface: 257.832  Hydrophilic surface: 259.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01233403
ENAMINE-ZINC00569903