MMsINC Database Search


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MMsINC code: MMs03071345

Type: Ionized
Formula: C₁₆H₇ClF₂NO₂-

SMILES:

Clc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(F)cc1F

InChI:

InChI=1/C16H8ClF2NO2/c17-12-3-1-2-9-11(16(21)22)7-14(20-15(9)12)10-5-4-8(18)6-13(10)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)=66.3932 kcal/mol

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

Topological Properties
Globularity: 0.0484874	Sterimol/B1: 2.76688	Sterimol/B2: 3.33283	Sterimol/B3: 4.82572
Sterimol/B4: 6.44026	Sterimol/L: 14.5541

Surface and Volume Properties
Accessible surface: 493.367	Positive charged surface: 177.582	Negative charged surface: 308.147	Volume: 258.75
Hydrophobic surface: 397.12	Hydrophilic surface: 96.247

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:

MMs03071344
PUBCHEM-ZINC03756689