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CHEMBLOCK-ZINC04602022

MMsINC code: MMs00561064

Type: Ionized
Formula: C₁₉H₁₈ClN₂O₆-

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1

InChI:

InChI=1/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)17(11-18(23)24)21-19(25)15-8-5-13(22(26)27)10-16(15)20/h3-8,10,17H,2,9,11H2,1H3,(H,21,25)(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.209 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.814 g/mol	logS: -5.541	SlogP: 2.7436	Reactive groups: 0

Topological Properties
Globularity: 0.0724518	Sterimol/B1: 2.92285	Sterimol/B2: 4.01316	Sterimol/B3: 5.16607
Sterimol/B4: 8.36482	Sterimol/L: 18.8981

Surface and Volume Properties
Accessible surface: 659.638	Positive charged surface: 314.511	Negative charged surface: 345.127	Volume: 357.375
Hydrophobic surface: 430.59	Hydrophilic surface: 229.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00561063
CHEMBLOCK-ZINC04602022