MMsINC Database Search


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

MMsINC code: MMs02265012

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₃

SMILES:

ClC(Cl)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C13H12Cl2N2O3/c14-11(15)12(18)17-10(13(19)20)5-7-6-16-9-4-2-1-3-8(7)9/h1-4,6,10-11,16H,5H2,(H,17,18)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5802 kcal/mol

Physical Properties
Molecular Weight: 315.156 g/mol	logS: -3.28951	SlogP: 2.50337	Reactive groups: 0

Topological Properties
Globularity: 0.175407	Sterimol/B1: 2.10398	Sterimol/B2: 4.76172	Sterimol/B3: 5.50119
Sterimol/B4: 6.06783	Sterimol/L: 12.3586

Surface and Volume Properties
Accessible surface: 494.007	Positive charged surface: 216.319	Negative charged surface: 274.892	Volume: 262.875
Hydrophobic surface: 216.163	Hydrophilic surface: 277.844

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02265013
NCID-ZINC01615333