MMsINC Database Search


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

MMsINC code: MMs00567728

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₃

SMILES:

Clc1ccc(Cl)cc1C(=O)NC(CC(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C19H19Cl2NO3/c1-3-25-18(23)11-17(13-6-4-12(2)5-7-13)22-19(24)15-10-14(20)8-9-16(15)21/h4-10,17H,3,11H2,1-2H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.474 kcal/mol

Physical Properties
Molecular Weight: 380.271 g/mol	logS: -5.85871	SlogP: 4.82162	Reactive groups: 1

Topological Properties
Globularity: 0.137489	Sterimol/B1: 2.47833	Sterimol/B2: 4.45513	Sterimol/B3: 5.25901
Sterimol/B4: 11.3961	Sterimol/L: 15.6105

Surface and Volume Properties
Accessible surface: 648.356	Positive charged surface: 332.026	Negative charged surface: 316.33	Volume: 344.875
Hydrophobic surface: 578.73	Hydrophilic surface: 69.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.