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MMsINC code: MMs00967463

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CCCCCC2)cc1

InChI:

InChI=1/C17H19ClN2O3/c18-11-5-6-14-12(9-11)13(16(19-14)17(22)23)10-15(21)20-7-3-1-2-4-8-20/h5-6,9,19H,1-4,7-8,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4052 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -3.58892	SlogP: 3.46457	Reactive groups: 0

Topological Properties
Globularity: 0.118602	Sterimol/B1: 4.01073	Sterimol/B2: 4.01266	Sterimol/B3: 4.06683
Sterimol/B4: 8.80985	Sterimol/L: 13.6427

Surface and Volume Properties
Accessible surface: 546.448	Positive charged surface: 325.465	Negative charged surface: 217.401	Volume: 306.125
Hydrophobic surface: 418.775	Hydrophilic surface: 127.673

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

MMs00967464
CHEMDIV-ZINC04920293