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MMsINC code: MMs03071689

Type: Ionized
Formula: C₁₆H₇ClF₂NO₂-

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2cc(F)ccc2F)cc1

InChI:

InChI=1/C16H8ClF2NO2/c17-8-1-4-14-10(5-8)11(16(21)22)7-15(20-14)12-6-9(18)2-3-13(12)19/h1-7H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8925 kcal/mol

Physical Properties
Molecular Weight: 318.686 g/mol	logS: -5.9227	SlogP: 3.1969	Reactive groups: 0

Topological Properties
Globularity: 0.043115	Sterimol/B1: 2.97976	Sterimol/B2: 3.08336	Sterimol/B3: 3.99536
Sterimol/B4: 5.93644	Sterimol/L: 15.4762

Surface and Volume Properties
Accessible surface: 496.114	Positive charged surface: 174.167	Negative charged surface: 312.736	Volume: 258.125
Hydrophobic surface: 397.409	Hydrophilic surface: 98.705

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:

MMs03071688
PUBCHEM-ZINC03757129