MMsINC Database Search


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

MMsINC code: MMs00919828

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)NC(COC)C

InChI:

InChI=1/C14H16N2O4/c1-9(8-19-2)15-14(18)12-7-13(20-16-12)10-3-5-11(17)6-4-10/h3-7,9,17H,8H2,1-2H3,(H,15,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9581 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.83336	SlogP: 1.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0208738	Sterimol/B1: 2.22927	Sterimol/B2: 2.29273	Sterimol/B3: 4.18917
Sterimol/B4: 5.72363	Sterimol/L: 17.9756

Surface and Volume Properties
Accessible surface: 535.609	Positive charged surface: 353.239	Negative charged surface: 182.37	Volume: 259.25
Hydrophobic surface: 386.224	Hydrophilic surface: 149.385

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.