MMsINC Database Search


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

MMsINC code: MMs01421810

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ncccc1NC(=O)COC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C17H17ClN2O4/c1-23-13-7-4-12(5-8-13)6-9-16(22)24-11-15(21)20-14-3-2-10-19-17(14)18/h2-5,7-8,10H,6,9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5422 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -3.54422	SlogP: 2.85807	Reactive groups: 1

Topological Properties
Globularity: 0.028911	Sterimol/B1: 3.0411	Sterimol/B2: 3.26366	Sterimol/B3: 4.2265
Sterimol/B4: 6.00188	Sterimol/L: 20.8698

Surface and Volume Properties
Accessible surface: 624.207	Positive charged surface: 382.947	Negative charged surface: 241.26	Volume: 314.5
Hydrophobic surface: 509.355	Hydrophilic surface: 114.852

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.