MMsINC Database Search


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MMsINC code: MMs01749621

Type: Neutral
Formula: C₈H₇F₃O₄

SMILES:

FC(F)(F)COCc1oc(cc1)C(O)=O

InChI:

InChI=1/C8H7F3O4/c9-8(10,11)4-14-3-5-1-2-6(15-5)7(12)13/h1-2H,3-4H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.808 kcal/mol

Physical Properties
Molecular Weight: 224.134 g/mol	logS: -2.45796	SlogP: 2.743	Reactive groups: 0

Topological Properties
Globularity: 0.0781494	Sterimol/B1: 2.42706	Sterimol/B2: 3.24603	Sterimol/B3: 3.46881
Sterimol/B4: 5.42425	Sterimol/L: 13.3181

Surface and Volume Properties
Accessible surface: 404.227	Positive charged surface: 183.573	Negative charged surface: 220.655	Volume: 166.5
Hydrophobic surface: 164.808	Hydrophilic surface: 239.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01749622
IBS-ZINC00536413