MMsINC Database Search


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

MMsINC code: MMs00920295

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)N1CCCCC1C

InChI:

InChI=1/C16H18N2O3/c1-11-6-4-5-9-18(11)16(20)13-10-15(21-17-13)12-7-2-3-8-14(12)19/h2-3,7-8,10-11,19H,4-6,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.663 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.33888	SlogP: 3.0618	Reactive groups: 0

Topological Properties
Globularity: 0.0322823	Sterimol/B1: 2.1154	Sterimol/B2: 2.76569	Sterimol/B3: 3.6341
Sterimol/B4: 6.78373	Sterimol/L: 16.1233

Surface and Volume Properties
Accessible surface: 519.933	Positive charged surface: 346.65	Negative charged surface: 173.283	Volume: 271.5
Hydrophobic surface: 418.668	Hydrophilic surface: 101.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.