MMsINC Database Search


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

MMsINC code: MMs00567723

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1ccccc1C(NC(=O)COc1ccc(Cl)cc1)CC(OCC)=O

InChI:

InChI=1/C19H19Cl2NO4/c1-2-25-19(24)11-17(15-5-3-4-6-16(15)21)22-18(23)12-26-14-9-7-13(20)8-10-14/h3-10,17H,2,11-12H2,1H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3568 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -5.46161	SlogP: 4.2784	Reactive groups: 1

Topological Properties
Globularity: 0.0758896	Sterimol/B1: 2.51762	Sterimol/B2: 3.23543	Sterimol/B3: 4.49513
Sterimol/B4: 11.9668	Sterimol/L: 17.6652

Surface and Volume Properties
Accessible surface: 670.963	Positive charged surface: 338.603	Negative charged surface: 332.361	Volume: 353.875
Hydrophobic surface: 576.467	Hydrophilic surface: 94.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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.