MMsINC Database Search


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MMsINC code: MMs00285108

Type: Ionized
Formula: C₁₅H₇Cl₂NO₅-2

SMILES:

Clc1cc(C(=O)Nc2cc(ccc2)C(=O)[O-])c(cc1Cl)C(=O)[O-]

InChI:

InChI=1/C15H9Cl2NO5/c16-11-5-9(10(15(22)23)6-12(11)17)13(19)18-8-3-1-2-7(4-8)14(20)21/h1-6H,(H,18,19)(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)=46.9717 kcal/mol

Physical Properties
Molecular Weight: 352.129 g/mol	logS: -5.28315	SlogP: 0.9727	Reactive groups: 0

Topological Properties
Globularity: 0.0131936	Sterimol/B1: 2.25091	Sterimol/B2: 2.99977	Sterimol/B3: 3.54762
Sterimol/B4: 6.68623	Sterimol/L: 16.4459

Surface and Volume Properties
Accessible surface: 524.706	Positive charged surface: 160.904	Negative charged surface: 363.802	Volume: 276.375
Hydrophobic surface: 336.474	Hydrophilic surface: 188.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00285107
ASINEX-ZINC03065163