MMsINC Database Search


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

MMsINC code: MMs00782317

Type: Neutral
Formula: C₂₂H₂₂ClNO₅

SMILES:

Clc1cc2c(OC(=O)C(CC(=O)NCCc3ccc(OC)cc3)=C2C)cc1OC

InChI:

InChI=1/C22H22ClNO5/c1-13-16-10-18(23)20(28-3)12-19(16)29-22(26)17(13)11-21(25)24-9-8-14-4-6-15(27-2)7-5-14/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.466 kcal/mol

Physical Properties
Molecular Weight: 415.873 g/mol	logS: -5.8299	SlogP: 3.79867	Reactive groups: 0

Topological Properties
Globularity: 0.0707048	Sterimol/B1: 2.77228	Sterimol/B2: 3.10356	Sterimol/B3: 6.02036
Sterimol/B4: 6.49314	Sterimol/L: 21.5989

Surface and Volume Properties
Accessible surface: 700.67	Positive charged surface: 441.13	Negative charged surface: 259.54	Volume: 378.125
Hydrophobic surface: 592.569	Hydrophilic surface: 108.101

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.