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MMsINC code: MMs01314783

Type: Tautomer
Formula: C₂₂H₁₃ClF₂N₂O₂

SMILES:

Clc1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C\Nc2c(F)cccc2F)ccc1

InChI:

InChI=1/C22H13ClF2N2O2/c23-13-5-3-6-14(11-13)27-21(28)16-8-2-1-7-15(16)17(22(27)29)12-26-20-18(24)9-4-10-19(20)25/h1-12,26H/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.863 kcal/mol

Physical Properties
Molecular Weight: 410.807 g/mol	logS: -6.9558	SlogP: 5.2582	Reactive groups: 0

Topological Properties
Globularity: 0.0650327	Sterimol/B1: 3.21412	Sterimol/B2: 3.31498	Sterimol/B3: 4.74275
Sterimol/B4: 8.77384	Sterimol/L: 16.8622

Surface and Volume Properties
Accessible surface: 624.421	Positive charged surface: 267.211	Negative charged surface: 357.21	Volume: 347
Hydrophobic surface: 563.336	Hydrophilic surface: 61.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01314782
ENAMINE-ZINC03223490