MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01513623

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1O)\C=C(/C(=O)NC(C)C)\C#N

InChI:

InChI=1/C15H18N2O4/c1-9(2)17-15(19)11(8-16)5-10-6-12(20-3)14(18)13(7-10)21-4/h5-7,9,18H,1-4H3,(H,17,19)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5002 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.81702	SlogP: 1.84098	Reactive groups: 0

Topological Properties
Globularity: 0.04997	Sterimol/B1: 2.29072	Sterimol/B2: 4.92359	Sterimol/B3: 4.95965
Sterimol/B4: 6.24493	Sterimol/L: 15.2774

Surface and Volume Properties
Accessible surface: 542.961	Positive charged surface: 388.164	Negative charged surface: 154.797	Volume: 279.75
Hydrophobic surface: 357.582	Hydrophilic surface: 185.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

Ions/Tautomers related molecules: no related molecules available.