MMsINC Database Search


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MMsINC code: MMs00874019

Type: Ionized
Formula: C₁₂H₄F₅O₄-

SMILES:

Fc1c(OCc2oc(cc2)C(=O)[O-])c(F)c(F)c(F)c1F

InChI:

InChI=1/C12H5F5O4/c13-6-7(14)9(16)11(10(17)8(6)15)20-3-4-1-2-5(21-4)12(18)19/h1-2H,3H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8595 kcal/mol

Physical Properties
Molecular Weight: 307.15 g/mol	logS: -4.8124	SlogP: 2.184	Reactive groups: 0

Topological Properties
Globularity: 0.00507499	Sterimol/B1: 2.38764	Sterimol/B2: 2.38782	Sterimol/B3: 2.73912
Sterimol/B4: 5.29048	Sterimol/L: 15.5738

Surface and Volume Properties
Accessible surface: 455.407	Positive charged surface: 161.976	Negative charged surface: 293.431	Volume: 214.25
Hydrophobic surface: 341.977	Hydrophilic surface: 113.43

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:

MMs00874018
CHEMDIV-ZINC02336000