MMsINC Database Search


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

MMsINC code: MMs03277061

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NCCCCC

InChI:

InChI=1/C15H23NO2/c1-3-4-5-12-16-15(17)11-8-13-6-9-14(18-2)10-7-13/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2357 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.0842	SlogP: 2.93417	Reactive groups: 0

Topological Properties
Globularity: 0.0320758	Sterimol/B1: 3.31555	Sterimol/B2: 3.31744	Sterimol/B3: 3.50362
Sterimol/B4: 4.14417	Sterimol/L: 20.2414

Surface and Volume Properties
Accessible surface: 553.527	Positive charged surface: 411.483	Negative charged surface: 142.045	Volume: 271.875
Hydrophobic surface: 473.235	Hydrophilic surface: 80.292

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