MMsINC Database Search


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MMsINC code: MMs02874088

Type: Ionized
Formula: C₁₆H₁₀F₃O₃-

SMILES:

FC(F)(F)c1ccccc1-c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C16H11F3O3/c17-16(18,19)13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-14(20)15(21)22/h1-8H,9H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.117 kcal/mol

Physical Properties
Molecular Weight: 307.247 g/mol	logS: -5.49048	SlogP: 2.54537	Reactive groups: 0

Topological Properties
Globularity: 0.0694043	Sterimol/B1: 2.52714	Sterimol/B2: 3.6065	Sterimol/B3: 3.67933
Sterimol/B4: 6.49026	Sterimol/L: 15.865

Surface and Volume Properties
Accessible surface: 500.256	Positive charged surface: 216.247	Negative charged surface: 282.703	Volume: 257.25
Hydrophobic surface: 287.373	Hydrophilic surface: 212.883

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:

MMs02874087
PUBCHEM-ZINC02127408