MMsINC Database Search


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MMsINC code: MMs01293220

Type: Ionized
Formula: C₆H₆F₃O₅-

SMILES:

FC(F)(F)C(O)(CC(=O)[O-])C(OC)=O

InChI:

InChI=1/C6H7F3O5/c1-14-4(12)5(13,2-3(10)11)6(7,8)9/h13H,2H2,1H3,(H,10,11)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.31524 kcal/mol

Physical Properties
Molecular Weight: 215.103 g/mol	logS: -1.01737	SlogP: -0.9873	Reactive groups: 1

Topological Properties
Globularity: 0.222883	Sterimol/B1: 3.31828	Sterimol/B2: 3.50006	Sterimol/B3: 4.23514
Sterimol/B4: 4.43696	Sterimol/L: 9.41421

Surface and Volume Properties
Accessible surface: 341.77	Positive charged surface: 147.8	Negative charged surface: 193.97	Volume: 144.375
Hydrophobic surface: 117.675	Hydrophilic surface: 224.095

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

search links for this molecule:

Parent related molecule:

MMs01293219
ENAMINE-ZINC03167796