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CHEMBLOCK-ZINC04602078

MMsINC code: MMs00561079

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)16(11-18(23)24)21-19(25)13-5-8-15(20)17(10-13)22(26)27/h3-8,10,16H,2,9,11H2,1H3,(H,21,25)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9436 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.822 g/mol	logS: -5.28055	SlogP: 4.0783	Reactive groups: 0

Topological Properties
Globularity: 0.0467235	Sterimol/B1: 3.03428	Sterimol/B2: 3.56728	Sterimol/B3: 4.21154
Sterimol/B4: 9.5947	Sterimol/L: 19.3012

Surface and Volume Properties
Accessible surface: 658.726	Positive charged surface: 335.04	Negative charged surface: 323.686	Volume: 353.875
Hydrophobic surface: 442.061	Hydrophilic surface: 216.665

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00561080
CHEMBLOCK-ZINC04602078