MMsINC Database Search


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

MMsINC code: MMs00919799

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C16H18N2O3/c19-13-7-5-12(6-8-13)15-11-14(17-21-15)16(20)18-9-3-1-2-4-10-18/h5-8,11,19H,1-4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1108 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.21344	SlogP: 3.0634	Reactive groups: 0

Topological Properties
Globularity: 0.0378145	Sterimol/B1: 2.83365	Sterimol/B2: 2.99965	Sterimol/B3: 3.753
Sterimol/B4: 5.52164	Sterimol/L: 16.5482

Surface and Volume Properties
Accessible surface: 507.925	Positive charged surface: 340.533	Negative charged surface: 167.392	Volume: 271.25
Hydrophobic surface: 414.719	Hydrophilic surface: 93.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.