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MMsINC code: MMs01736236

Type: Tautomer
Formula: C₁₉H₁₇NO₄

SMILES:

O(C)c1cc(ccc1)C\1NC(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C

InChI:

InChI=1/C19H17NO4/c1-11-6-8-12(9-7-11)17(21)15-16(20-19(23)18(15)22)13-4-3-5-14(10-13)24-2/h3-10,16,21H,1-2H3,(H,20,23)/b17-15+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.029 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.49289	SlogP: 2.80842	Reactive groups: 1

Topological Properties
Globularity: 0.123353	Sterimol/B1: 3.50349	Sterimol/B2: 3.51389	Sterimol/B3: 4.77385
Sterimol/B4: 7.71546	Sterimol/L: 15.7677

Surface and Volume Properties
Accessible surface: 556.519	Positive charged surface: 338.84	Negative charged surface: 217.679	Volume: 303.5
Hydrophobic surface: 417.649	Hydrophilic surface: 138.87

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01736232
IBS-ZINC00449960