MMsINC Database Search


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MMsINC code: MMs03071231

Type: Ionized
Formula: C₁₇H₈ClF₃NO₂-

SMILES:

Clc1ccccc1-c1nc2c(cccc2C(F)(F)F)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H9ClF3NO2/c18-13-7-2-1-4-10(13)14-8-11(16(23)24)9-5-3-6-12(15(9)22-14)17(19,20)21/h1-8H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4321 kcal/mol

Physical Properties
Molecular Weight: 350.703 g/mol	logS: -6.38929	SlogP: 4.249	Reactive groups: 0

Topological Properties
Globularity: 0.0872059	Sterimol/B1: 2.37446	Sterimol/B2: 5.65899	Sterimol/B3: 5.77342
Sterimol/B4: 5.84264	Sterimol/L: 14.265

Surface and Volume Properties
Accessible surface: 514.069	Positive charged surface: 174.728	Negative charged surface: 332.8	Volume: 279.125
Hydrophobic surface: 340.377	Hydrophilic surface: 173.692

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03071230
PUBCHEM-ZINC03756580