MMsINC Database Search


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MMsINC code: MMs03071140

Type: Neutral
Formula: C₁₆H₇Cl₂F₂NO₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cc(F)cc2F)c(c1)C(O)=O

InChI:

InChI=1/C16H7Cl2F2NO2/c17-11-2-1-7(3-12(11)18)14-6-10(16(22)23)9-4-8(19)5-13(20)15(9)21-14/h1-6H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6458 kcal/mol

Physical Properties
Molecular Weight: 354.139 g/mol	logS: -6.39654	SlogP: 5.185	Reactive groups: 0

Topological Properties
Globularity: 0.000100611	Sterimol/B1: 2.10095	Sterimol/B2: 2.11284	Sterimol/B3: 3.53698
Sterimol/B4: 7.42159	Sterimol/L: 15.7017

Surface and Volume Properties
Accessible surface: 514.461	Positive charged surface: 180.642	Negative charged surface: 322.748	Volume: 275.625
Hydrophobic surface: 406.543	Hydrophilic surface: 107.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071141
PUBCHEM-ZINC03756443