MMsINC Database Search


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

MMsINC code: MMs01421822

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C19H19Cl2NO4/c1-25-16-7-2-13(3-8-16)4-9-19(24)26-12-18(23)22-11-14-5-6-15(20)10-17(14)21/h2-3,5-8,10H,4,9,11-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1072 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -5.16943	SlogP: 4.06057	Reactive groups: 1

Topological Properties
Globularity: 0.0266124	Sterimol/B1: 2.54929	Sterimol/B2: 3.86506	Sterimol/B3: 4.60912
Sterimol/B4: 4.85375	Sterimol/L: 24.018

Surface and Volume Properties
Accessible surface: 683.874	Positive charged surface: 376.566	Negative charged surface: 307.308	Volume: 356.125
Hydrophobic surface: 581.954	Hydrophilic surface: 101.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.