MMsINC Database Search


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

MMsINC code: MMs01072273

Type: Neutral
Formula: C₁₆H₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5905 kcal/mol

Physical Properties
Molecular Weight: 318.159 g/mol	logS: -5.80658	SlogP: 4.9068	Reactive groups: 0

Topological Properties
Globularity: 0.0416487	Sterimol/B1: 2.75132	Sterimol/B2: 3.67179	Sterimol/B3: 3.94474
Sterimol/B4: 6.94692	Sterimol/L: 15.4062

Surface and Volume Properties
Accessible surface: 505.268	Positive charged surface: 203.42	Negative charged surface: 292.09	Volume: 268.25
Hydrophobic surface: 404.778	Hydrophilic surface: 100.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01072274
CHEMSTAR-ZINC00035874