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MMsINC code: MMs03068291

Type: Neutral
Formula: C₁₈H₁₃ClF₃NO₄

SMILES:

Clc1cc(-c2[nH]c3c(cc(OC(F)(F)F)cc3)c2CC(O)=O)c(OC)cc1

InChI:

InChI=1/C18H13ClF3NO4/c1-26-15-5-2-9(19)6-13(15)17-12(8-16(24)25)11-7-10(27-18(20,21)22)3-4-14(11)23-17/h2-7,23H,8H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1958 kcal/mol

Physical Properties
Molecular Weight: 399.752 g/mol	logS: -6.07483	SlogP: 5.44247	Reactive groups: 0

Topological Properties
Globularity: 0.172063	Sterimol/B1: 2.30943	Sterimol/B2: 4.55388	Sterimol/B3: 5.23596
Sterimol/B4: 7.8155	Sterimol/L: 16.2406

Surface and Volume Properties
Accessible surface: 592.913	Positive charged surface: 274.604	Negative charged surface: 314.693	Volume: 319.625
Hydrophobic surface: 365.281	Hydrophilic surface: 227.632

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03068292
PUBCHEM-ZINC03746194