MMsINC Database Search


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MMsINC code: MMs03201199

Type: Ionized
Formula: C₆H₃F₂O₇-3

SMILES:

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

InChI:

InChI=1/C6H6F2O7/c7-6(8,4(13)14)5(15,3(11)12)1-2(9)10/h15H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.082 kcal/mol

Physical Properties
Molecular Weight: 225.079 g/mol	logS: -0.74213	SlogP: -4.5875	Reactive groups: 1

Topological Properties
Globularity: 0.244135	Sterimol/B1: 2.79786	Sterimol/B2: 3.18349	Sterimol/B3: 3.89859
Sterimol/B4: 4.684	Sterimol/L: 10.8519

Surface and Volume Properties
Accessible surface: 327.227	Positive charged surface: 76.1695	Negative charged surface: 251.058	Volume: 143.75
Hydrophobic surface: 25.924	Hydrophilic surface: 301.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs03201198
PUBCHEM-ZINC05112778