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ANALYTICONDISCOVERY-ZINC04236422

MMsINC code: MMs00032257

Type: Ionized
Formula: C₁₇H₁₇ClN₃O₅-

SMILES:

Clc1cc2NC(=O)C3N(CCN(C3)C(=O)CCCC(=O)[O-])C(=O)c2cc1

InChI:

InChI=1/C17H18ClN3O5/c18-10-4-5-11-12(8-10)19-16(25)13-9-20(6-7-21(13)17(11)26)14(22)2-1-3-15(23)24/h4-5,8,13H,1-3,6-7,9H2,(H,19,25)(H,23,24)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.035 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.792 g/mol	logS: -2.94756	SlogP: -0.1347	Reactive groups: 0

Topological Properties
Globularity: 0.0423389	Sterimol/B1: 3.09476	Sterimol/B2: 3.61699	Sterimol/B3: 3.883
Sterimol/B4: 4.7421	Sterimol/L: 20.0625

Surface and Volume Properties
Accessible surface: 595.207	Positive charged surface: 326.104	Negative charged surface: 269.104	Volume: 324.125
Hydrophobic surface: 376.761	Hydrophilic surface: 218.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00032256
ANALYTICONDISCOVERY-ZINC04236422