MMsINC Database Search


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MMsINC code: MMs00042917

Type: Ionized
Formula: C₁₂H₆F₃O₃-

SMILES:

FC(F)(F)c1oc(cc1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C12H7F3O3/c13-12(14,15)10-8(11(16)17)6-9(18-10)7-4-2-1-3-5-7/h1-6H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2638 kcal/mol

Physical Properties
Molecular Weight: 255.171 g/mol	logS: -4.81803	SlogP: 2.6404	Reactive groups: 0

Topological Properties
Globularity: 0.0109636	Sterimol/B1: 2.59193	Sterimol/B2: 2.59618	Sterimol/B3: 4.11353
Sterimol/B4: 4.93963	Sterimol/L: 13.0974

Surface and Volume Properties
Accessible surface: 414.896	Positive charged surface: 145.427	Negative charged surface: 269.469	Volume: 200.375
Hydrophobic surface: 230.404	Hydrophilic surface: 184.492

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:

MMs00042916
APOLLO-ZINC00113667