MMsINC Database Search


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

MMsINC code: MMs03030597

Type: Ionized
Formula: C₁₆H₂₂NO₂+

SMILES:

O(C(=O)Cc1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/p+1/t13-,14+,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8415 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -2.80634	SlogP: 0.98037	Reactive groups: 1

Topological Properties
Globularity: 0.0786016	Sterimol/B1: 2.78936	Sterimol/B2: 3.18948	Sterimol/B3: 4.32818
Sterimol/B4: 4.65385	Sterimol/L: 15.9642

Surface and Volume Properties
Accessible surface: 518.706	Positive charged surface: 383.469	Negative charged surface: 135.237	Volume: 273.5
Hydrophobic surface: 457.419	Hydrophilic surface: 61.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03030596
PUBCHEM-ZINC03638962