MMsINC Database Search


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

MMsINC code: MMs02832285

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(O)=O)C(=O)N(C1=O)c1ccccc1C

InChI:

InChI=1/C18H13ClN2O4/c1-10-5-2-3-8-13(10)21-16(22)14(19)15(17(21)23)20-12-7-4-6-11(9-12)18(24)25/h2-9,20H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.893 kcal/mol

Physical Properties
Molecular Weight: 356.765 g/mol	logS: -5.14	SlogP: 3.23782	Reactive groups: 1

Topological Properties
Globularity: 0.082289	Sterimol/B1: 2.56838	Sterimol/B2: 3.2246	Sterimol/B3: 5.1424
Sterimol/B4: 7.01031	Sterimol/L: 16.8005

Surface and Volume Properties
Accessible surface: 568.271	Positive charged surface: 258.752	Negative charged surface: 309.52	Volume: 309.75
Hydrophobic surface: 394.331	Hydrophilic surface: 173.94

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

MMs02832286
PUBCHEM-ZINC01935060