MMsINC Database Search


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MMsINC code: MMs03071349

Type: Ionized
Formula: C₁₆H₇ClF₂NO₂-

SMILES:

Clc1c2nc(cc(c2ccc1)C(=O)[O-])-c1cc(F)ccc1F

InChI:

InChI=1/C16H8ClF2NO2/c17-12-3-1-2-9-10(16(21)22)7-14(20-15(9)12)11-6-8(18)4-5-13(11)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)=68.1952 kcal/mol

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

Topological Properties
Globularity: 0.0516064	Sterimol/B1: 2.9317	Sterimol/B2: 3.41384	Sterimol/B3: 4.81329
Sterimol/B4: 6.47053	Sterimol/L: 14.3086

Surface and Volume Properties
Accessible surface: 493.353	Positive charged surface: 180.506	Negative charged surface: 304.958	Volume: 258.75
Hydrophobic surface: 396.978	Hydrophilic surface: 96.375

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:

MMs03071348
PUBCHEM-ZINC03756691