MMsINC Database Search


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

MMsINC code: MMs02126493

Type: Ionized
Formula: C₁₂H₇Cl₂NO₄-2

SMILES:

Clc1c2c([nH]c(C(=O)[O-])c2CCC(=O)[O-])cc(Cl)c1

InChI:

InChI=1/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6075 kcal/mol

Physical Properties
Molecular Weight: 300.097 g/mol	logS: -3.69937	SlogP: 0.52067	Reactive groups: 0

Topological Properties
Globularity: 0.0646496	Sterimol/B1: 2.99158	Sterimol/B2: 3.10213	Sterimol/B3: 5.26198
Sterimol/B4: 5.49329	Sterimol/L: 13.312

Surface and Volume Properties
Accessible surface: 458.068	Positive charged surface: 152.784	Negative charged surface: 300.289	Volume: 233.125
Hydrophobic surface: 259.318	Hydrophilic surface: 198.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02126492
MAYBRIDGE-ZINC00004763