MMsINC Database Search


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MMsINC code: MMs03072425

Type: Ionized
Formula: C₁₇H₉ClF₂NO₂-

SMILES:

Clc1cc(c2nc(cc(c2c1)C(=O)[O-])-c1ccc(F)cc1F)C

InChI:

InChI=1/C17H10ClF2NO2/c1-8-4-9(18)5-12-13(17(22)23)7-15(21-16(8)12)11-3-2-10(19)6-14(11)20/h2-7H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6479 kcal/mol

Physical Properties
Molecular Weight: 332.713 g/mol	logS: -6.08317	SlogP: 3.50532	Reactive groups: 0

Topological Properties
Globularity: 0.050776	Sterimol/B1: 2.25483	Sterimol/B2: 2.64265	Sterimol/B3: 3.5265
Sterimol/B4: 8.9953	Sterimol/L: 15.7121

Surface and Volume Properties
Accessible surface: 516.26	Positive charged surface: 196.958	Negative charged surface: 310.848	Volume: 275
Hydrophobic surface: 423.759	Hydrophilic surface: 92.501

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:

MMs03072424
PUBCHEM-ZINC03757888