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CHEMBLOCK-ZINC04593253

MMsINC code: MMs00559764

Type: Ionized
Formula: C₁₉H₁₈ClN₂O₆-

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)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)15-8-5-13(20)10-17(15)22(26)27/h3-8,10,16H,2,9,11H2,1H3,(H,21,25)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4306 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: 0.0922689	Sterimol/B1: 3.65721	Sterimol/B2: 3.69642	Sterimol/B3: 5.34626
Sterimol/B4: 7.87761	Sterimol/L: 18.8219

Surface and Volume Properties
Accessible surface: 664.477	Positive charged surface: 307.916	Negative charged surface: 356.561	Volume: 354.75
Hydrophobic surface: 449.182	Hydrophilic surface: 215.295

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:

MMs00559763
CHEMBLOCK-ZINC04593253