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MMsINC code: MMs02893834

Type: Neutral
Formula: C₉H₇F₃O₄

SMILES:

FC(F)(F)Oc1cc(OC)c(cc1)C(O)=O

InChI:

InChI=1/C9H7F3O4/c1-15-7-4-5(16-9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7849 kcal/mol

Physical Properties
Molecular Weight: 236.145 g/mol	logS: -2.59399	SlogP: 2.7119	Reactive groups: 0

Topological Properties
Globularity: 0.0300015	Sterimol/B1: 1.969	Sterimol/B2: 2.63679	Sterimol/B3: 2.64034
Sterimol/B4: 7.37406	Sterimol/L: 11.4994

Surface and Volume Properties
Accessible surface: 392.476	Positive charged surface: 198.38	Negative charged surface: 194.096	Volume: 177.375
Hydrophobic surface: 178.59	Hydrophilic surface: 213.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02893835
PUBCHEM-ZINC02527889