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MMsINC code: MMs03068290

Type: Ionized
Formula: C₁₇H₁₀ClF₃NO₃-

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C17H11ClF3NO3/c18-10-3-1-9(2-4-10)16-13(8-15(23)24)12-7-11(25-17(19,20)21)5-6-14(12)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)=55.7652 kcal/mol

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

Topological Properties
Globularity: 0.0413194	Sterimol/B1: 2.42548	Sterimol/B2: 2.95839	Sterimol/B3: 3.50369
Sterimol/B4: 6.92212	Sterimol/L: 17.5878

Surface and Volume Properties
Accessible surface: 545.237	Positive charged surface: 191.489	Negative charged surface: 349.465	Volume: 292.875
Hydrophobic surface: 333.84	Hydrophilic surface: 211.397

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:

MMs03068289
PUBCHEM-ZINC03746193