MMsINC Database Search


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

MMsINC code: MMs00801742

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O1C(C[NH+](CC1C)CCOc1ccccc1OCC)C

InChI:

InChI=1/C16H25NO3/c1-4-18-15-7-5-6-8-16(15)19-10-9-17-11-13(2)20-14(3)12-17/h5-8,13-14H,4,9-12H2,1-3H3/p+1/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9334 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.63225	SlogP: 1.1562	Reactive groups: 0

Topological Properties
Globularity: 0.401216	Sterimol/B1: 2.53915	Sterimol/B2: 4.24268	Sterimol/B3: 5.44002
Sterimol/B4: 8.04748	Sterimol/L: 13.2287

Surface and Volume Properties
Accessible surface: 516.308	Positive charged surface: 389.814	Negative charged surface: 126.494	Volume: 299
Hydrophobic surface: 430.189	Hydrophilic surface: 86.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Parent related molecule:

MMs00801741
CHEMBRIDGE-ZINC04845359