MMsINC Database Search


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MMsINC code: MMs03071655

Type: Ionized
Formula: C₁₇H₇ClF₄NO₂-

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])-c1ccccc1C(F)(F)F

InChI:

InChI=1/C17H8ClF4NO2/c18-8-5-10-11(16(24)25)7-14(23-15(10)13(19)6-8)9-3-1-2-4-12(9)17(20,21)22/h1-7H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6414 kcal/mol

Physical Properties
Molecular Weight: 368.693 g/mol	logS: -6.68427	SlogP: 4.3881	Reactive groups: 0

Topological Properties
Globularity: 0.0776528	Sterimol/B1: 2.097	Sterimol/B2: 4.1819	Sterimol/B3: 4.59152
Sterimol/B4: 5.65036	Sterimol/L: 15.4524

Surface and Volume Properties
Accessible surface: 520.088	Positive charged surface: 158.796	Negative charged surface: 352.258	Volume: 280.625
Hydrophobic surface: 350.9	Hydrophilic surface: 169.188

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:

MMs03071654
PUBCHEM-ZINC03757098