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MMsINC code: MMs00927609

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(=O)Cc2c3c(n(CC)c2C(O)=O)cccc3)ccc1

InChI:

InChI=1/C19H17ClN2O3/c1-2-22-16-9-4-3-8-14(16)15(18(22)19(24)25)11-17(23)21-13-7-5-6-12(20)10-13/h3-10H,2,11H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.679 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.78407	SlogP: 4.46037	Reactive groups: 0

Topological Properties
Globularity: 0.100324	Sterimol/B1: 3.68459	Sterimol/B2: 4.08707	Sterimol/B3: 4.30054
Sterimol/B4: 7.57867	Sterimol/L: 16.9284

Surface and Volume Properties
Accessible surface: 594.446	Positive charged surface: 321.987	Negative charged surface: 268.921	Volume: 326.375
Hydrophobic surface: 465.806	Hydrophilic surface: 128.64

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00927610
CHEMDIV-ZINC04116134