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MMsINC code: MMs00967594

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₄

SMILES:

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

InChI:

InChI=1/C16H19ClN2O4/c1-2-23-7-3-6-18-14(20)9-12-11-8-10(17)4-5-13(11)19-15(12)16(21)22/h4-5,8,19H,2-3,6-7,9H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9941 kcal/mol

Physical Properties
Molecular Weight: 338.791 g/mol	logS: -3.41061	SlogP: 2.60477	Reactive groups: 0

Topological Properties
Globularity: 0.0368203	Sterimol/B1: 3.08748	Sterimol/B2: 3.3143	Sterimol/B3: 6.22036
Sterimol/B4: 6.54924	Sterimol/L: 18.5717

Surface and Volume Properties
Accessible surface: 612.227	Positive charged surface: 383.672	Negative charged surface: 225.653	Volume: 308.5
Hydrophobic surface: 430.323	Hydrophilic surface: 181.904

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00967595
CHEMDIV-ZINC04920572