MMsINC Database Search


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MMsINC code: MMs03071687

Type: Ionized
Formula: C₁₆H₇ClF₂NO₂-

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2cc(F)c(F)cc2)cc1

InChI:

InChI=1/C16H8ClF2NO2/c17-9-2-4-14-10(6-9)11(16(21)22)7-15(20-14)8-1-3-12(18)13(19)5-8/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)=60.6216 kcal/mol

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

Topological Properties
Globularity: 0.023556	Sterimol/B1: 2.45352	Sterimol/B2: 3.16949	Sterimol/B3: 3.22836
Sterimol/B4: 6.8987	Sterimol/L: 15.7323

Surface and Volume Properties
Accessible surface: 495.87	Positive charged surface: 171.066	Negative charged surface: 315.403	Volume: 255
Hydrophobic surface: 396.297	Hydrophilic surface: 99.573

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

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Parent related molecule:

MMs03071686
PUBCHEM-ZINC03757128