MMsINC Database Search


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MMsINC code: MMs03072235

Type: Ionized
Formula: C₁₇H₉ClF₂NO₂-

SMILES:

Clc1c2c(nc(cc2C(=O)[O-])-c2cc(F)ccc2F)c(cc1)C

InChI:

InChI=1/C17H10ClF2NO2/c1-8-2-4-12(18)15-11(17(22)23)7-14(21-16(8)15)10-6-9(19)3-5-13(10)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)=72.449 kcal/mol

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

Topological Properties
Globularity: 0.0582063	Sterimol/B1: 2.28084	Sterimol/B2: 2.81912	Sterimol/B3: 3.7379
Sterimol/B4: 8.8403	Sterimol/L: 14.294

Surface and Volume Properties
Accessible surface: 507.855	Positive charged surface: 197.395	Negative charged surface: 301.736	Volume: 275.125
Hydrophobic surface: 422.92	Hydrophilic surface: 84.935

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:

MMs03072234
PUBCHEM-ZINC03757654