MMsINC Database Search


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

MMsINC code: MMs01362484

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

Oc1cc(ccc1)\C=C(/C(=O)NCCOC)\C#N

InChI:

InChI=1/C13H14N2O3/c1-18-6-5-15-13(17)11(9-14)7-10-3-2-4-12(16)8-10/h2-4,7-8,16H,5-6H2,1H3,(H,15,17)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2759 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.20448	SlogP: 1.06178	Reactive groups: 0

Topological Properties
Globularity: 0.0214976	Sterimol/B1: 2.61824	Sterimol/B2: 2.88722	Sterimol/B3: 3.27399
Sterimol/B4: 5.84648	Sterimol/L: 15.6508

Surface and Volume Properties
Accessible surface: 493.149	Positive charged surface: 330.699	Negative charged surface: 162.45	Volume: 237.25
Hydrophobic surface: 342.459	Hydrophilic surface: 150.69

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:

Ions/Tautomers related molecules: no related molecules available.