MMsINC Database Search


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MMsINC code: MMs00523847

Type: Ionized
Formula: C₁₃H₈F₃O₃-

SMILES:

FC(F)(F)c1cc(ccc1)-c1oc(C)c(c1)C(=O)[O-]

InChI:

InChI=1/C13H9F3O3/c1-7-10(12(17)18)6-11(19-7)8-3-2-4-9(5-8)13(14,15)16/h2-6H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.242 kcal/mol

Physical Properties
Molecular Weight: 269.198 g/mol	logS: -4.9785	SlogP: 2.94882	Reactive groups: 0

Topological Properties
Globularity: 0.0145354	Sterimol/B1: 2.33717	Sterimol/B2: 2.57867	Sterimol/B3: 2.58845
Sterimol/B4: 6.46307	Sterimol/L: 13.7128

Surface and Volume Properties
Accessible surface: 447.445	Positive charged surface: 169.397	Negative charged surface: 278.048	Volume: 215.875
Hydrophobic surface: 257.504	Hydrophilic surface: 189.941

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:

MMs00523846
CHEMBLOCK-ZINC01431314