MMsINC Database Search


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

MMsINC code: MMs01417881

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ncccc1C(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

InChI=1/C16H15ClN2O4/c1-2-22-12-7-5-11(6-8-12)19-14(20)10-23-16(21)13-4-3-9-18-15(13)17/h3-9H,2,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8409 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -3.92804	SlogP: 2.9292	Reactive groups: 0

Topological Properties
Globularity: 0.0125166	Sterimol/B1: 2.67193	Sterimol/B2: 3.10546	Sterimol/B3: 3.51402
Sterimol/B4: 5.43882	Sterimol/L: 19.9905

Surface and Volume Properties
Accessible surface: 587.055	Positive charged surface: 352.595	Negative charged surface: 234.46	Volume: 295.5
Hydrophobic surface: 457.677	Hydrophilic surface: 129.378

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.