MMsINC Database Search


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

MMsINC code: MMs01469236

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₄

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ncc(Cl)cc2)=O)cc1C

InChI:

InChI=1/C16H14Cl2N2O4/c1-10-6-12(3-4-13(10)18)23-9-16(22)24-8-15(21)20-14-5-2-11(17)7-19-14/h2-7H,8-9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6614 kcal/mol

Physical Properties
Molecular Weight: 369.204 g/mol	logS: -4.52203	SlogP: 3.25752	Reactive groups: 1

Topological Properties
Globularity: 0.00427349	Sterimol/B1: 2.24158	Sterimol/B2: 2.51278	Sterimol/B3: 2.82308
Sterimol/B4: 5.45686	Sterimol/L: 21.3883

Surface and Volume Properties
Accessible surface: 626.801	Positive charged surface: 325.148	Negative charged surface: 301.653	Volume: 312.875
Hydrophobic surface: 510.241	Hydrophilic surface: 116.56

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.