MMsINC Database Search


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

MMsINC code: MMs00967639

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5939 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.23854	SlogP: 4.26304	Reactive groups: 0

Topological Properties
Globularity: 0.144607	Sterimol/B1: 2.20302	Sterimol/B2: 5.63972	Sterimol/B3: 6.25217
Sterimol/B4: 6.35323	Sterimol/L: 14.9462

Surface and Volume Properties
Accessible surface: 597.307	Positive charged surface: 315.622	Negative charged surface: 278.049	Volume: 323.75
Hydrophobic surface: 444.183	Hydrophilic surface: 153.124

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00967640
CHEMDIV-ZINC04920682