MMsINC Database Search


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

MMsINC code: MMs03783031

Type: Ionized
Formula: C₁₅H₈Cl₂O₆-2

SMILES:

Clc1c(O)c(ccc1Cc1ccc(C(=O)[O-])c(O)c1Cl)C(=O)[O-]

InChI:

InChI=1/C15H10Cl2O6/c16-10-6(1-3-8(12(10)18)14(20)21)5-7-2-4-9(15(22)23)13(19)11(7)17/h1-4,18-19H,5H2,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3088 kcal/mol

Physical Properties
Molecular Weight: 355.129 g/mol	logS: -4.39219	SlogP: 0.72237	Reactive groups: 0

Topological Properties
Globularity: 0.119885	Sterimol/B1: 2.87816	Sterimol/B2: 3.45561	Sterimol/B3: 4.57983
Sterimol/B4: 5.76183	Sterimol/L: 15.3052

Surface and Volume Properties
Accessible surface: 488.918	Positive charged surface: 182.955	Negative charged surface: 305.963	Volume: 272.125
Hydrophobic surface: 270.151	Hydrophilic surface: 218.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03783030
PUBCHEM-ZINC06525003