MMsINC Database Search


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MMsINC code: MMs02457821

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)=84.2465 kcal/mol

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

Topological Properties
Globularity: 0.133981	Sterimol/B1: 2.27996	Sterimol/B2: 3.743	Sterimol/B3: 3.94842
Sterimol/B4: 6.31178	Sterimol/L: 13.6549

Surface and Volume Properties
Accessible surface: 462.9	Positive charged surface: 245.435	Negative charged surface: 217.466	Volume: 228.5
Hydrophobic surface: 270.791	Hydrophilic surface: 192.109

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