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MMsINC code: MMs01737141

Type: Tautomer
Formula: C₁₁H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)C\C(=C(/O)\N)\C(=O)N

InChI:

InChI=1/C11H14N2O3/c1-16-8-4-2-7(3-5-8)6-9(10(12)14)11(13)15/h2-5,14H,6,12H2,1H3,(H2,13,15)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0681 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.68566	SlogP: 0.45127	Reactive groups: 1

Topological Properties
Globularity: 0.135833	Sterimol/B1: 2.49139	Sterimol/B2: 4.2162	Sterimol/B3: 4.35199
Sterimol/B4: 4.44656	Sterimol/L: 12.6247

Surface and Volume Properties
Accessible surface: 427.2	Positive charged surface: 293.328	Negative charged surface: 133.872	Volume: 208.75
Hydrophobic surface: 247.923	Hydrophilic surface: 179.277

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

MMs01737140
IBS-ZINC00487567