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MMsINC code: MMs00877445

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cc(N(C(=O)Cc2c3c([nH]c2C(O)=O)cccc3)CC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6168 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.78407	SlogP: 4.11507	Reactive groups: 0

Topological Properties
Globularity: 0.193019	Sterimol/B1: 2.53358	Sterimol/B2: 4.27843	Sterimol/B3: 6.58068
Sterimol/B4: 7.29893	Sterimol/L: 14.6005

Surface and Volume Properties
Accessible surface: 580.716	Positive charged surface: 301.46	Negative charged surface: 275.73	Volume: 325.875
Hydrophobic surface: 437.184	Hydrophilic surface: 143.532

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

MMs00877446
CHEMDIV-ZINC02461794