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MMsINC code: MMs00602530

Type: Tautomer
Formula: C₁₂H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C12H15NO3/c1-9(14)7-12(15)13-8-10-3-5-11(16-2)6-4-10/h3-7,13,15H,8H2,1-2H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5982 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.75033	SlogP: 2.0396	Reactive groups: 1

Topological Properties
Globularity: 0.0879269	Sterimol/B1: 2.45417	Sterimol/B2: 3.41693	Sterimol/B3: 4.10293
Sterimol/B4: 6.52513	Sterimol/L: 14.4373

Surface and Volume Properties
Accessible surface: 460.969	Positive charged surface: 308.815	Negative charged surface: 152.154	Volume: 217.625
Hydrophobic surface: 373.814	Hydrophilic surface: 87.155

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:

MMs00602529
CHEMBRIDGE-ZINC00292946