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MMsINC code: MMs03329536

Type: Tautomer
Formula: C₁₁H₁₂N₂O₅

SMILES:

Oc1cc(O)ccc1C(=O)NNC(=O)\C=C(\O)/C

InChI:

InChI=1/C11H12N2O5/c1-6(14)4-10(17)12-13-11(18)8-3-2-7(15)5-9(8)16/h2-5,14-16H,1H3,(H,12,17)(H,13,18)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0921 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -1.27886	SlogP: 0.3206	Reactive groups: 0

Topological Properties
Globularity: 0.0114987	Sterimol/B1: 2.2945	Sterimol/B2: 2.71983	Sterimol/B3: 2.77346
Sterimol/B4: 5.69518	Sterimol/L: 15.6541

Surface and Volume Properties
Accessible surface: 470.709	Positive charged surface: 269.501	Negative charged surface: 201.208	Volume: 218.625
Hydrophobic surface: 239.259	Hydrophilic surface: 231.45

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs03329532
PUBCHEM-ZINC05631652