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MMsINC code: MMs03239782

Type: Tautomer
Formula: C₁₅H₁₉NO₃

SMILES:

O=C(C(C)(C)C)CC(=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C15H19NO3/c1-10-5-7-11(8-6-10)16-14(19)12(17)9-13(18)15(2,3)4/h5-8H,9H2,1-4H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6153 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.21818	SlogP: 2.50792	Reactive groups: 1

Topological Properties
Globularity: 0.0342469	Sterimol/B1: 2.88459	Sterimol/B2: 3.39964	Sterimol/B3: 3.48433
Sterimol/B4: 4.84212	Sterimol/L: 17.2838

Surface and Volume Properties
Accessible surface: 527.155	Positive charged surface: 322.158	Negative charged surface: 204.996	Volume: 263.625
Hydrophobic surface: 375.227	Hydrophilic surface: 151.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03239781
PUBCHEM-ZINC05322767