MMsINC Database Search


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MMsINC code: MMs00838430

Type: Ionized
Formula: C₁₃H₅F₄O₂-

SMILES:

Fc1c(-c2ccccc2)c(C(=O)[O-])c(F)c(F)c1F

InChI:

InChI=1/C13H6F4O2/c14-9-7(6-4-2-1-3-5-6)8(13(18)19)10(15)12(17)11(9)16/h1-5H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0657 kcal/mol

Physical Properties
Molecular Weight: 269.173 g/mol	logS: -5.22103	SlogP: 2.2735	Reactive groups: 0

Topological Properties
Globularity: 0.11225	Sterimol/B1: 3.00679	Sterimol/B2: 3.7868	Sterimol/B3: 3.9878
Sterimol/B4: 5.00704	Sterimol/L: 12.5141

Surface and Volume Properties
Accessible surface: 410.931	Positive charged surface: 148.976	Negative charged surface: 260.582	Volume: 205.625
Hydrophobic surface: 339.278	Hydrophilic surface: 71.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00838429
CHEMDIV-ZINC00201065