MMsINC Database Search


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

MMsINC code: MMs00257286

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C18H18ClNO4/c1-2-11-23-18(22)13-7-9-14(10-8-13)20-17(21)12-24-16-6-4-3-5-15(16)19/h3-10H,2,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2364 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.07669	SlogP: 3.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0107874	Sterimol/B1: 2.68437	Sterimol/B2: 3.21883	Sterimol/B3: 3.79416
Sterimol/B4: 5.06026	Sterimol/L: 22.1825

Surface and Volume Properties
Accessible surface: 630.673	Positive charged surface: 364.023	Negative charged surface: 266.65	Volume: 323.5
Hydrophobic surface: 522.048	Hydrophilic surface: 108.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.