MMsINC Database Search


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

MMsINC code: MMs01578801

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₃

SMILES:

Clc1cc(ccc1NC(=O)COC(=O)c1cc(Cl)ccc1N)C

InChI:

InChI=1/C16H14Cl2N2O3/c1-9-2-5-14(12(18)6-9)20-15(21)8-23-16(22)11-7-10(17)3-4-13(11)19/h2-7H,8,19H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3404 kcal/mol

Physical Properties
Molecular Weight: 353.205 g/mol	logS: -5.42642	SlogP: 3.67952	Reactive groups: 0

Topological Properties
Globularity: 0.0108424	Sterimol/B1: 2.51757	Sterimol/B2: 3.17172	Sterimol/B3: 4.72621
Sterimol/B4: 6.33376	Sterimol/L: 17.9284

Surface and Volume Properties
Accessible surface: 589.532	Positive charged surface: 291.332	Negative charged surface: 298.199	Volume: 301.875
Hydrophobic surface: 470.42	Hydrophilic surface: 119.112

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