MMsINC Database Search


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

MMsINC code: MMs00714633

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(cc1)C(OCCCC)=O)C

InChI:

InChI=1/C20H21Cl2NO4/c1-3-4-11-26-20(25)14-5-8-16(9-6-14)23-19(24)13(2)27-18-10-7-15(21)12-17(18)22/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1145 kcal/mol

Physical Properties
Molecular Weight: 410.297 g/mol	logS: -6.65341	SlogP: 5.3563	Reactive groups: 0

Topological Properties
Globularity: 0.0278481	Sterimol/B1: 2.85088	Sterimol/B2: 2.96239	Sterimol/B3: 4.66242
Sterimol/B4: 5.98643	Sterimol/L: 24.2492

Surface and Volume Properties
Accessible surface: 713.692	Positive charged surface: 378.542	Negative charged surface: 335.15	Volume: 370.75
Hydrophobic surface: 592.888	Hydrophilic surface: 120.804

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.