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MMsINC code: MMs00967448

Type: Ionized
Formula: C₁₇H₁₀ClF₂N₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2ccc(F)cc2F)cc1

InChI:

InChI=1/C17H11ClF2N2O3/c18-8-1-3-13-10(5-8)11(16(22-13)17(24)25)7-15(23)21-14-4-2-9(19)6-12(14)20/h1-6,22H,7H2,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2859 kcal/mol

Physical Properties
Molecular Weight: 363.727 g/mol	logS: -5.41326	SlogP: 2.64417	Reactive groups: 0

Topological Properties
Globularity: 0.0734448	Sterimol/B1: 2.52731	Sterimol/B2: 3.69863	Sterimol/B3: 4.67035
Sterimol/B4: 7.29025	Sterimol/L: 15.8348

Surface and Volume Properties
Accessible surface: 542.925	Positive charged surface: 225.637	Negative charged surface: 312.435	Volume: 295.25
Hydrophobic surface: 424.534	Hydrophilic surface: 118.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00967447
CHEMDIV-ZINC04920251