MMsINC Database Search


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

MMsINC code: MMs00650506

Type: Neutral
Formula: C₂₂H₁₆ClNO₄

SMILES:

Clc1ccccc1C(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C22H16ClNO4/c23-18-12-6-4-10-16(18)20(25)14-28-22(27)17-11-5-7-13-19(17)24-21(26)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.358 kcal/mol

Physical Properties
Molecular Weight: 393.826 g/mol	logS: -6.57014	SlogP: 4.632	Reactive groups: 0

Topological Properties
Globularity: 0.0105838	Sterimol/B1: 2.51849	Sterimol/B2: 2.63971	Sterimol/B3: 2.75105
Sterimol/B4: 10.8853	Sterimol/L: 18.0587

Surface and Volume Properties
Accessible surface: 650.071	Positive charged surface: 326.547	Negative charged surface: 323.524	Volume: 357.125
Hydrophobic surface: 571.003	Hydrophilic surface: 79.068

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.