MMsINC Database Search


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MMsINC code: MMs00736571

Type: Ionized
Formula: C₁₇H₁₉ClNO₃-

SMILES:

Clc1ccc(cc1)-c1n(CCCOC)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C17H20ClNO3/c1-22-12-2-11-19-15(8-10-17(20)21)7-9-16(19)13-3-5-14(18)6-4-13/h3-7,9H,2,8,10-12H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5727 kcal/mol

Physical Properties
Molecular Weight: 320.796 g/mol	logS: -3.52215	SlogP: 2.79387	Reactive groups: 0

Topological Properties
Globularity: 0.118657	Sterimol/B1: 2.14221	Sterimol/B2: 3.39373	Sterimol/B3: 3.4162
Sterimol/B4: 10.4546	Sterimol/L: 16.0801

Surface and Volume Properties
Accessible surface: 580.371	Positive charged surface: 337.827	Negative charged surface: 242.544	Volume: 307.5
Hydrophobic surface: 471.176	Hydrophilic surface: 109.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00736570
CHEMBRIDGE-ZINC02890312