MMsINC Database Search


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

MMsINC code: MMs01227640

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CC(O)CN1CCC(CC1)C)c1ccccc1C

InChI:

InChI=1/C16H25NO2/c1-13-7-9-17(10-8-13)11-15(18)12-19-16-6-4-3-5-14(16)2/h3-6,13,15,18H,7-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.527 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -2.56045	SlogP: 2.46662	Reactive groups: 0

Topological Properties
Globularity: 0.0392774	Sterimol/B1: 2.02132	Sterimol/B2: 3.33819	Sterimol/B3: 3.57518
Sterimol/B4: 6.60438	Sterimol/L: 17.5133

Surface and Volume Properties
Accessible surface: 545.28	Positive charged surface: 401.087	Negative charged surface: 144.193	Volume: 283.75
Hydrophobic surface: 484.095	Hydrophilic surface: 61.185

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

MMs01227641
ENAMINE-ZINC00249928