MMsINC Database Search


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

MMsINC code: MMs00639782

Type: Neutral
Formula: C₂₂H₂₀ClNO₄

SMILES:

Clc1cc(OC)c(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OC

InChI:

InChI=1/C22H20ClNO4/c1-26-20-13-19(21(27-2)12-18(20)23)24-22(25)16-8-10-17(11-9-16)28-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.156 kcal/mol

Physical Properties
Molecular Weight: 397.858 g/mol	logS: -6.0082	SlogP: 5.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0245507	Sterimol/B1: 2.37415	Sterimol/B2: 3.32067	Sterimol/B3: 3.57704
Sterimol/B4: 9.56798	Sterimol/L: 21.666

Surface and Volume Properties
Accessible surface: 681.982	Positive charged surface: 420.254	Negative charged surface: 261.728	Volume: 369.25
Hydrophobic surface: 632.199	Hydrophilic surface: 49.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.