MMsINC Database Search


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

MMsINC code: MMs02586395

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₃-

SMILES:

Clc1ccc2c(ncc(C(=O)[O-])c2Nc2ccc(OCC)cc2)c1C

InChI:

InChI=1/C19H17ClN2O3/c1-3-25-13-6-4-12(5-7-13)22-18-14-8-9-16(20)11(2)17(14)21-10-15(18)19(23)24/h4-10H,3H2,1-2H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1898 kcal/mol

Physical Properties
Molecular Weight: 355.801 g/mol	logS: -5.09594	SlogP: 3.70242	Reactive groups: 0

Topological Properties
Globularity: 0.0488473	Sterimol/B1: 2.78113	Sterimol/B2: 3.57075	Sterimol/B3: 5.29611
Sterimol/B4: 7.39808	Sterimol/L: 16.0136

Surface and Volume Properties
Accessible surface: 587.94	Positive charged surface: 330.751	Negative charged surface: 253.847	Volume: 324.375
Hydrophobic surface: 466.388	Hydrophilic surface: 121.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02586394
OTAVA-ZINC05009109