MMsINC Database Search


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

MMsINC code: MMs01417792

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ncccc1C(OCC(=O)Nc1ccccc1OCC)=O

InChI:

InChI=1/C16H15ClN2O4/c1-2-22-13-8-4-3-7-12(13)19-14(20)10-23-16(21)11-6-5-9-18-15(11)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)=94.3626 kcal/mol

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

Topological Properties
Globularity: 0.0174724	Sterimol/B1: 2.3084	Sterimol/B2: 2.37541	Sterimol/B3: 3.5231
Sterimol/B4: 8.33168	Sterimol/L: 17.8028

Surface and Volume Properties
Accessible surface: 584.644	Positive charged surface: 351.671	Negative charged surface: 232.973	Volume: 296.5
Hydrophobic surface: 464.261	Hydrophilic surface: 120.383

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.