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MMsINC code: MMs03068285

Type: Neutral
Formula: C₁₇H₁₁ClF₃NO₃

SMILES:

Clc1ccccc1-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(O)=O

InChI:

InChI=1/C17H11ClF3NO3/c18-13-4-2-1-3-10(13)16-12(8-15(23)24)11-7-9(25-17(19,20)21)5-6-14(11)22-16/h1-7,22H,8H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6154 kcal/mol

Physical Properties
Molecular Weight: 369.726 g/mol	logS: -6.02445	SlogP: 5.43387	Reactive groups: 0

Topological Properties
Globularity: 0.0846007	Sterimol/B1: 2.50019	Sterimol/B2: 3.36168	Sterimol/B3: 5.81528
Sterimol/B4: 6.73976	Sterimol/L: 16.3198

Surface and Volume Properties
Accessible surface: 550.066	Positive charged surface: 226.518	Negative charged surface: 320.188	Volume: 291.125
Hydrophobic surface: 325.094	Hydrophilic surface: 224.972

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03068286
PUBCHEM-ZINC03746191