MMsINC Database Search


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

MMsINC code: MMs00967640

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2ccccc2CC)cc1

InChI:

InChI=1/C19H17ClN2O3/c1-2-11-5-3-4-6-15(11)21-17(23)10-14-13-9-12(20)7-8-16(13)22-18(14)19(24)25/h3-9,22H,2,10H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.381 kcal/mol

Physical Properties
Molecular Weight: 355.801 g/mol	logS: -5.49899	SlogP: 2.92834	Reactive groups: 0

Topological Properties
Globularity: 0.0813646	Sterimol/B1: 2.77524	Sterimol/B2: 3.2741	Sterimol/B3: 4.31299
Sterimol/B4: 7.36483	Sterimol/L: 15.5188

Surface and Volume Properties
Accessible surface: 567.585	Positive charged surface: 278.6	Negative charged surface: 284.09	Volume: 322.75
Hydrophobic surface: 443.248	Hydrophilic surface: 124.337

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

MMs00967639
CHEMDIV-ZINC04920682