MMsINC Database Search


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

MMsINC code: MMs00178078

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc(OC)c(NC(=O)c2noc(c2)-c2ccccc2)cc1OC

InChI:

InChI=1/C18H15ClN2O4/c1-23-16-9-13(17(24-2)8-12(16)19)20-18(22)14-10-15(25-21-14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.952 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -5.38437	SlogP: 4.2645	Reactive groups: 0

Topological Properties
Globularity: 0.0120202	Sterimol/B1: 2.40956	Sterimol/B2: 2.51925	Sterimol/B3: 3.09177
Sterimol/B4: 9.63302	Sterimol/L: 18.9323

Surface and Volume Properties
Accessible surface: 607.153	Positive charged surface: 356.18	Negative charged surface: 250.973	Volume: 318
Hydrophobic surface: 527.363	Hydrophilic surface: 79.79

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.