MMsINC Database Search


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

MMsINC code: MMs02457820

Type: Tautomer
Formula: C₁₃H₁₁NO₅

SMILES:

Oc1ccc(cc1N1C(=O)C(=O)\C(=C(/O)\C)\C1=O)C

InChI:

InChI=1/C13H11NO5/c1-6-3-4-9(16)8(5-6)14-12(18)10(7(2)15)11(17)13(14)19/h3-5,15-16H,1-2H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.05 kcal/mol

Physical Properties
Molecular Weight: 261.233 g/mol	logS: -2.6573	SlogP: 0.97492	Reactive groups: 1

Topological Properties
Globularity: 0.101785	Sterimol/B1: 2.10529	Sterimol/B2: 3.93129	Sterimol/B3: 4.00742
Sterimol/B4: 6.34822	Sterimol/L: 13.816

Surface and Volume Properties
Accessible surface: 460.531	Positive charged surface: 244.883	Negative charged surface: 215.648	Volume: 228
Hydrophobic surface: 269.879	Hydrophilic surface: 190.652

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs02457818
NCID-ZINC05386729