MMsINC Database Search


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

MMsINC code: MMs02790969

Type: Ionized
Formula: C₁₅H₁₀Cl₂NO₄-

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C15H11Cl2NO4/c16-9-1-6-12(13(17)7-9)15(21)18-10-2-4-11(5-3-10)22-8-14(19)20/h1-7H,8H2,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3844 kcal/mol

Physical Properties
Molecular Weight: 339.154 g/mol	logS: -5.13012	SlogP: 2.3744	Reactive groups: 0

Topological Properties
Globularity: 0.0203734	Sterimol/B1: 2.54674	Sterimol/B2: 2.95206	Sterimol/B3: 3.40514
Sterimol/B4: 5.47655	Sterimol/L: 18.9671

Surface and Volume Properties
Accessible surface: 551.418	Positive charged surface: 214.918	Negative charged surface: 336.5	Volume: 280.75
Hydrophobic surface: 410.007	Hydrophilic surface: 141.411

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:

MMs02790968
PUBCHEM-ZINC01234721