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MMsINC code: MMs01031718

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C20H17ClN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2735 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -4.99327	SlogP: 3.91377	Reactive groups: 0

Topological Properties
Globularity: 0.0989605	Sterimol/B1: 3.03041	Sterimol/B2: 3.74793	Sterimol/B3: 3.82377
Sterimol/B4: 9.26357	Sterimol/L: 16.3337

Surface and Volume Properties
Accessible surface: 597.863	Positive charged surface: 301.807	Negative charged surface: 296.056	Volume: 334.625
Hydrophobic surface: 390.538	Hydrophilic surface: 207.325

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

MMs01031719
CHEMDIV-ZINC06804473