MMsINC Database Search


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MMsINC code: MMs00710576

Type: Ionized
Formula: C₁₂H₅F₄O₄-

SMILES:

Fc1c(OCc2oc(cc2)C(=O)[O-])c(F)c(F)cc1F

InChI:

InChI=1/C12H6F4O4/c13-6-3-7(14)10(16)11(9(6)15)19-4-5-1-2-8(20-5)12(17)18/h1-3H,4H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8314 kcal/mol

Physical Properties
Molecular Weight: 289.16 g/mol	logS: -4.51742	SlogP: 2.0449	Reactive groups: 0

Topological Properties
Globularity: 0.00511482	Sterimol/B1: 2.38712	Sterimol/B2: 2.38794	Sterimol/B3: 2.73497
Sterimol/B4: 5.29156	Sterimol/L: 15.321

Surface and Volume Properties
Accessible surface: 448.407	Positive charged surface: 168.999	Negative charged surface: 279.408	Volume: 209.375
Hydrophobic surface: 336.537	Hydrophilic surface: 111.87

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

search links for this molecule:

Parent related molecule:

MMs00710575
CHEMBRIDGE-ZINC02487636