MMsINC Database Search


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

MMsINC code: MMs00967591

Type: Ionized
Formula: C₂₀H₁₆ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(CC=C)c2ccccc2)cc1

InChI:

InChI=1/C20H17ClN2O3/c1-2-10-23(14-6-4-3-5-7-14)18(24)12-16-15-11-13(21)8-9-17(15)22-19(16)20(25)26/h2-9,11,22H,1,10,12H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0637 kcal/mol

Physical Properties
Molecular Weight: 367.812 g/mol	logS: -5.21354	SlogP: 2.94647	Reactive groups: 0

Topological Properties
Globularity: 0.162026	Sterimol/B1: 2.27487	Sterimol/B2: 4.05271	Sterimol/B3: 5.53992
Sterimol/B4: 8.52265	Sterimol/L: 15.4704

Surface and Volume Properties
Accessible surface: 601.423	Positive charged surface: 285.08	Negative charged surface: 312.519	Volume: 339.25
Hydrophobic surface: 439.596	Hydrophilic surface: 161.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00967590
CHEMDIV-ZINC04920563