MMsINC Database Search


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

MMsINC code: MMs00341526

Type: Neutral
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1cc2c(N(Cc3ccc(OC)cc3)C(=O)C23OCCCO3)cc1

InChI:

InChI=1/C19H18ClNO4/c1-23-15-6-3-13(4-7-15)12-21-17-8-5-14(20)11-16(17)19(18(21)22)24-9-2-10-25-19/h3-8,11H,2,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.395 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -4.8478	SlogP: 4.063	Reactive groups: 0

Topological Properties
Globularity: 0.138051	Sterimol/B1: 2.51443	Sterimol/B2: 4.13268	Sterimol/B3: 5.65321
Sterimol/B4: 7.71	Sterimol/L: 15.0195

Surface and Volume Properties
Accessible surface: 579.875	Positive charged surface: 364.954	Negative charged surface: 214.922	Volume: 325.125
Hydrophobic surface: 528.368	Hydrophilic surface: 51.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.