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MMsINC code: MMs03068286

Type: Ionized
Formula: C₁₇H₁₀ClF₃NO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2347 kcal/mol

Physical Properties
Molecular Weight: 368.718 g/mol	logS: -6.2849	SlogP: 4.09917	Reactive groups: 0

Topological Properties
Globularity: 0.0503233	Sterimol/B1: 2.097	Sterimol/B2: 4.63788	Sterimol/B3: 4.97218
Sterimol/B4: 5.09394	Sterimol/L: 16.3957

Surface and Volume Properties
Accessible surface: 541.117	Positive charged surface: 196.603	Negative charged surface: 339.862	Volume: 293
Hydrophobic surface: 334.4	Hydrophilic surface: 206.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03068285
PUBCHEM-ZINC03746191