MMsINC Database Search


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

MMsINC code: MMs01337242

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₄

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H20Cl2N2O4/c1-19(2,3)12-4-6-14(7-5-12)26-11-17(25)27-10-16(24)23-18-15(21)8-13(20)9-22-18/h4-9H,10-11H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.518 kcal/mol

Physical Properties
Molecular Weight: 411.285 g/mol	logS: -6.38114	SlogP: 4.2466	Reactive groups: 1

Topological Properties
Globularity: 0.0135772	Sterimol/B1: 2.37499	Sterimol/B2: 4.47782	Sterimol/B3: 4.8663
Sterimol/B4: 4.87425	Sterimol/L: 22.2257

Surface and Volume Properties
Accessible surface: 690.218	Positive charged surface: 372.39	Negative charged surface: 317.827	Volume: 364
Hydrophobic surface: 533	Hydrophilic surface: 157.218

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.