MMsINC Database Search


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MMsINC code: MMs00042916

Type: Neutral
Formula: C₁₂H₇F₃O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5902 kcal/mol

Physical Properties
Molecular Weight: 256.179 g/mol	logS: -4.55758	SlogP: 3.9751	Reactive groups: 0

Topological Properties
Globularity: 0.0107179	Sterimol/B1: 2.15772	Sterimol/B2: 2.81349	Sterimol/B3: 4.2762
Sterimol/B4: 4.63163	Sterimol/L: 13.0701

Surface and Volume Properties
Accessible surface: 428.36	Positive charged surface: 171.427	Negative charged surface: 256.933	Volume: 201.25
Hydrophobic surface: 237.403	Hydrophilic surface: 190.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00042917
APOLLO-ZINC00113667