MMsINC Database Search


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

MMsINC code: MMs01199249

Type: Neutral
Formula: C₁₉H₂₂ClNO₄

SMILES:

Clc1ccc(OC(C(=O)c2c(C)c(n(CC)c2C)C(OC)=O)C)cc1

InChI:

InChI=1/C19H22ClNO4/c1-6-21-12(3)16(11(2)17(21)19(23)24-5)18(22)13(4)25-15-9-7-14(20)8-10-15/h7-10,13H,6H2,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0837 kcal/mol

Physical Properties
Molecular Weight: 363.841 g/mol	logS: -4.26896	SlogP: 4.48144	Reactive groups: 0

Topological Properties
Globularity: 0.0812579	Sterimol/B1: 2.2716	Sterimol/B2: 3.6398	Sterimol/B3: 4.96095
Sterimol/B4: 7.13679	Sterimol/L: 18.2377

Surface and Volume Properties
Accessible surface: 616.317	Positive charged surface: 355.446	Negative charged surface: 260.871	Volume: 345.625
Hydrophobic surface: 513.007	Hydrophilic surface: 103.31

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

Ions/Tautomers related molecules: no related molecules available.