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MMsINC code: MMs03068401

Type: Neutral
Formula: C₁₈H₁₄F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O

InChI:

InChI=1/C18H14F3NO3/c1-25-12-6-7-15-13(8-12)14(9-16(23)24)17(22-15)10-2-4-11(5-3-10)18(19,20)21/h2-8,22H,9H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4608 kcal/mol

Physical Properties
Molecular Weight: 349.308 g/mol	logS: -5.20776	SlogP: 4.80087	Reactive groups: 0

Topological Properties
Globularity: 0.0517888	Sterimol/B1: 3.17873	Sterimol/B2: 3.80098	Sterimol/B3: 4.43304
Sterimol/B4: 5.7839	Sterimol/L: 17.032

Surface and Volume Properties
Accessible surface: 558.773	Positive charged surface: 286.885	Negative charged surface: 267.703	Volume: 296.25
Hydrophobic surface: 335.624	Hydrophilic surface: 223.149

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03068402
PUBCHEM-ZINC03746353