MMsINC Database Search


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

MMsINC code: MMs00241349

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C(C(=O)NC1CCCCC1)c1ccccc1)C(=O)C

InChI:

InChI=1/C16H21NO3/c1-12(18)20-15(13-8-4-2-5-9-13)16(19)17-14-10-6-3-7-11-14/h2,4-5,8-9,14-15H,3,6-7,10-11H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.994 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.41768	SlogP: 2.8352	Reactive groups: 0

Topological Properties
Globularity: 0.132806	Sterimol/B1: 2.43211	Sterimol/B2: 3.44422	Sterimol/B3: 4.07627
Sterimol/B4: 8.68293	Sterimol/L: 14.4872

Surface and Volume Properties
Accessible surface: 533.988	Positive charged surface: 353.597	Negative charged surface: 180.391	Volume: 276.625
Hydrophobic surface: 465.481	Hydrophilic surface: 68.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.