MMsINC Database Search


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

MMsINC code: MMs02832970

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₂O₄

SMILES:

ClC1=C(Nc2ccc(cc2)C(O)=O)C(=O)N(C1=O)c1ccc(Cl)cc1C

InChI:

InChI=1/C18H12Cl2N2O4/c1-9-8-11(19)4-7-13(9)22-16(23)14(20)15(17(22)24)21-12-5-2-10(3-6-12)18(25)26/h2-8,21H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.602 kcal/mol

Physical Properties
Molecular Weight: 391.21 g/mol	logS: -5.87429	SlogP: 3.89122	Reactive groups: 1

Topological Properties
Globularity: 0.0745058	Sterimol/B1: 2.45285	Sterimol/B2: 4.00185	Sterimol/B3: 5.86946
Sterimol/B4: 6.65149	Sterimol/L: 16.728

Surface and Volume Properties
Accessible surface: 601.58	Positive charged surface: 244.899	Negative charged surface: 356.681	Volume: 324.875
Hydrophobic surface: 431.97	Hydrophilic surface: 169.61

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02832971
PUBCHEM-ZINC01938292