MMsINC Database Search


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

MMsINC code: MMs02571333

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccc(cc2)CCCC)=O)cc1

InChI:

InChI=1/C20H22ClNO4/c1-2-3-4-15-5-9-17(10-6-15)22-19(23)13-26-20(24)14-25-18-11-7-16(21)8-12-18/h5-12H,2-4,13-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3933 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -6.59373	SlogP: 4.24327	Reactive groups: 1

Topological Properties
Globularity: 0.0155897	Sterimol/B1: 2.31585	Sterimol/B2: 3.50618	Sterimol/B3: 4.54795
Sterimol/B4: 5.49641	Sterimol/L: 24.7082

Surface and Volume Properties
Accessible surface: 701.187	Positive charged surface: 410.921	Negative charged surface: 290.266	Volume: 356.625
Hydrophobic surface: 578.907	Hydrophilic surface: 122.28

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.