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MMsINC code: MMs00877447

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

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

InChI:

InChI=1/C20H19ClN2O3/c1-2-10-23(14-7-5-6-13(21)11-14)18(24)12-16-15-8-3-4-9-17(15)22-19(16)20(25)26/h3-9,11,22H,2,10,12H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3231 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.98584	SlogP: 4.50517	Reactive groups: 0

Topological Properties
Globularity: 0.25097	Sterimol/B1: 2.18176	Sterimol/B2: 2.456	Sterimol/B3: 6.83421
Sterimol/B4: 9.18836	Sterimol/L: 14.482

Surface and Volume Properties
Accessible surface: 610.576	Positive charged surface: 328.028	Negative charged surface: 279.516	Volume: 345.375
Hydrophobic surface: 464.964	Hydrophilic surface: 145.612

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

MMs00877448
CHEMDIV-ZINC02461795