MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00870017

Type: Ionized
Formula: C₁₈H₁₇ClNO₄-

SMILES:

Clc1ccc(OCC(=O)NCC(CC(=O)[O-])c2ccccc2)cc1

InChI:

InChI=1/C18H18ClNO4/c19-15-6-8-16(9-7-15)24-12-17(21)20-11-14(10-18(22)23)13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,20,21)(H,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9514 kcal/mol

Physical Properties
Molecular Weight: 346.79 g/mol	logS: -4.18426	SlogP: 1.7588	Reactive groups: 0

Topological Properties
Globularity: 0.0393128	Sterimol/B1: 2.84402	Sterimol/B2: 3.17614	Sterimol/B3: 4.20838
Sterimol/B4: 6.30311	Sterimol/L: 19.9486

Surface and Volume Properties
Accessible surface: 615.388	Positive charged surface: 299.613	Negative charged surface: 315.775	Volume: 319.125
Hydrophobic surface: 473.594	Hydrophilic surface: 141.794

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

search links for this molecule:

Parent related molecule:

MMs00870016
CHEMDIV-ZINC02031409