MMsINC Database Search


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

MMsINC code: MMs00098706

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O1CCCC1CNC(=O)\C(=C/c1cc(O)ccc1)\C#N

InChI:

InChI=1/C15H16N2O3/c16-9-12(7-11-3-1-4-13(18)8-11)15(19)17-10-14-5-2-6-20-14/h1,3-4,7-8,14,18H,2,5-6,10H2,(H,17,19)/b12-7-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7026 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.75686	SlogP: 1.59438	Reactive groups: 0

Topological Properties
Globularity: 0.0662475	Sterimol/B1: 2.1938	Sterimol/B2: 2.70183	Sterimol/B3: 4.766
Sterimol/B4: 7.73845	Sterimol/L: 15.2945

Surface and Volume Properties
Accessible surface: 519.855	Positive charged surface: 346.199	Negative charged surface: 173.656	Volume: 261.625
Hydrophobic surface: 366.334	Hydrophilic surface: 153.521

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.