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MMsINC code: MMs00876139

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccc(N(C(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2126 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.35087	SlogP: 4.09457	Reactive groups: 0

Topological Properties
Globularity: 0.153	Sterimol/B1: 3.95644	Sterimol/B2: 4.16243	Sterimol/B3: 5.29752
Sterimol/B4: 7.49967	Sterimol/L: 15.3924

Surface and Volume Properties
Accessible surface: 593.045	Positive charged surface: 340.819	Negative charged surface: 248.889	Volume: 328.25
Hydrophobic surface: 497.786	Hydrophilic surface: 95.259

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00876140
CHEMDIV-ZINC02456260