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MMsINC code: MMs01740425

Type: Tautomer
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C/Nc1ccccc1O

InChI:

InChI=1/C17H17NO4/c1-21-12-7-8-13(17(11-12)22-2)15(19)9-10-18-14-5-3-4-6-16(14)20/h3-11,18,20H,1-2H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.22 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.29197	SlogP: 3.2179	Reactive groups: 1

Topological Properties
Globularity: 0.00688596	Sterimol/B1: 2.3856	Sterimol/B2: 2.41617	Sterimol/B3: 2.73424
Sterimol/B4: 7.17904	Sterimol/L: 18.2782

Surface and Volume Properties
Accessible surface: 552.22	Positive charged surface: 369	Negative charged surface: 183.22	Volume: 287.875
Hydrophobic surface: 471.408	Hydrophilic surface: 80.812

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01740424
IBS-ZINC00499295