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MMsINC code: MMs00916874

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCC2OCCC2)cc1

InChI:

InChI=1/C16H17ClN2O4/c17-9-3-4-13-11(6-9)12(15(19-13)16(21)22)7-14(20)18-8-10-2-1-5-23-10/h3-4,6,10,19H,1-2,5,7-8H2,(H,18,20)(H,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3587 kcal/mol

Physical Properties
Molecular Weight: 336.775 g/mol	logS: -3.43401	SlogP: 2.35717	Reactive groups: 0

Topological Properties
Globularity: 0.0533585	Sterimol/B1: 3.00551	Sterimol/B2: 3.82638	Sterimol/B3: 4.20413
Sterimol/B4: 8.63759	Sterimol/L: 16.1166

Surface and Volume Properties
Accessible surface: 576.109	Positive charged surface: 353.248	Negative charged surface: 219.28	Volume: 296.125
Hydrophobic surface: 417.466	Hydrophilic surface: 158.643

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00916875
CHEMDIV-ZINC03863292