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IBS-ZINC00214628

 MMsINC code: MMs01732744
Type: Ionized
Formula: C9H7F4O4-
SMILES:   FC(F)(COCc1oc(cc1)C(=O)[O-])C(F)F
InChI:   InChI=1/C9H8F4O4/c10-8(11)9(12,13)4-16-3-5-1-2-6(17-5)7(14)15/h1-2,8H,3-4H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.143 g/mol  logS: -2.86687  SlogP: 2.1663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12535  Sterimol/B1: 2.41056  Sterimol/B2: 3.71579  Sterimol/B3: 3.80163
  Sterimol/B4: 5.35757  Sterimol/L: 13.0392 
 
 Surface and Volume Properties
  Accessible surface: 423.382  Positive charged surface: 160.92  Negative charged surface: 262.462  Volume: 183.625
  Hydrophobic surface: 172.187  Hydrophilic surface: 251.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01732743
IBS-ZINC00214628