MMsINC Database Search


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

MMsINC code: MMs01730234

Type: Ionized
Formula: C₁₇H₁₀ClN₂O₄-

SMILES:

ClC1=C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C17H11ClN2O4/c18-13-14(19-11-6-4-5-10(9-11)17(23)24)16(22)20(15(13)21)12-7-2-1-3-8-12/h1-9,19H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4776 kcal/mol

Physical Properties
Molecular Weight: 341.73 g/mol	logS: -5.23998	SlogP: 1.5947	Reactive groups: 1

Topological Properties
Globularity: 0.0270057	Sterimol/B1: 3.02504	Sterimol/B2: 3.13501	Sterimol/B3: 3.46677
Sterimol/B4: 7.84353	Sterimol/L: 16.7764

Surface and Volume Properties
Accessible surface: 544.804	Positive charged surface: 230.172	Negative charged surface: 314.633	Volume: 288.75
Hydrophobic surface: 386.785	Hydrophilic surface: 158.019

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:

MMs01730233
IBS-ZINC00118731