MMsINC Database Search


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

MMsINC code: MMs02215272

Type: Ionized
Formula: C₁₆H₈Cl₂NO₂-

SMILES:

Clc1cc(Cl)cc2c1nc(cc2C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C16H9Cl2NO2/c17-10-6-11-12(16(20)21)8-14(9-4-2-1-3-5-9)19-15(11)13(18)7-10/h1-8H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4006 kcal/mol

Physical Properties
Molecular Weight: 317.151 g/mol	logS: -6.06703	SlogP: 3.5721	Reactive groups: 0

Topological Properties
Globularity: 0.0188684	Sterimol/B1: 2.57172	Sterimol/B2: 2.91761	Sterimol/B3: 5.17399
Sterimol/B4: 6.13006	Sterimol/L: 15.5078

Surface and Volume Properties
Accessible surface: 504.667	Positive charged surface: 171.394	Negative charged surface: 322.929	Volume: 267.375
Hydrophobic surface: 406.291	Hydrophilic surface: 98.376

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02215271
NCID-ZINC00394616