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MMsINC code: MMs00835831

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH+](CC)CC)c1ccccc1CC=C

InChI:

InChI=1/C16H25NO2/c1-4-9-14-10-7-8-11-16(14)19-13-15(18)12-17(5-2)6-3/h4,7-8,10-11,15,18H,1,5-6,9,12-13H2,2-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3965 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.9188	SlogP: 1.07947	Reactive groups: 0

Topological Properties
Globularity: 0.0754997	Sterimol/B1: 2.36208	Sterimol/B2: 4.88658	Sterimol/B3: 5.46374
Sterimol/B4: 5.76507	Sterimol/L: 15.3961

Surface and Volume Properties
Accessible surface: 564.879	Positive charged surface: 396.541	Negative charged surface: 168.338	Volume: 296
Hydrophobic surface: 432.233	Hydrophilic surface: 132.646

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

Parent related molecule:

MMs00835830
CHEMDIV-ZINC00177587