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MMsINC code: MMs02815140

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O1C(=O)C(=NC1=C)Cc1cc(OC)c(O)cc1

InChI:

InChI=1/C12H11NO4/c1-7-13-9(12(15)17-7)5-8-3-4-10(14)11(6-8)16-2/h3-4,6,14H,1,5H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4674 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -3.02942	SlogP: 1.41227	Reactive groups: 1

Topological Properties
Globularity: 0.25185	Sterimol/B1: 2.25041	Sterimol/B2: 4.07696	Sterimol/B3: 5.23441
Sterimol/B4: 6.33397	Sterimol/L: 11.8506

Surface and Volume Properties
Accessible surface: 449.664	Positive charged surface: 290.34	Negative charged surface: 159.324	Volume: 212
Hydrophobic surface: 260.819	Hydrophilic surface: 188.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02815141
PUBCHEM-ZINC01578456