MMsINC Database Search


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

MMsINC code: MMs00967597

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H17ClN2O4/c1-26-13-5-2-11(3-6-13)10-21-17(23)9-15-14-8-12(20)4-7-16(14)22-18(15)19(24)25/h2-8,22H,9-10H2,1H3,(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)=26.3325 kcal/mol

Physical Properties
Molecular Weight: 371.8 g/mol	logS: -4.81772	SlogP: 2.31867	Reactive groups: 0

Topological Properties
Globularity: 0.038555	Sterimol/B1: 2.4093	Sterimol/B2: 4.60147	Sterimol/B3: 5.43075
Sterimol/B4: 5.59278	Sterimol/L: 18.9273

Surface and Volume Properties
Accessible surface: 616.321	Positive charged surface: 330.834	Negative charged surface: 280.341	Volume: 331.625
Hydrophobic surface: 478.229	Hydrophilic surface: 138.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00967596
CHEMDIV-ZINC04920576