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MMsINC code: MMs03021594

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C(CC)C)c1ccccc1C1CC1

InChI:

InChI=1/C16H25NO2/c1-3-12(2)17-10-14(18)11-19-16-7-5-4-6-15(16)13-8-9-13/h4-7,12-14,17-18H,3,8-11H2,1-2H3/p+1/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0103 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.92033	SlogP: 1.6656	Reactive groups: 0

Topological Properties
Globularity: 0.0656944	Sterimol/B1: 2.29575	Sterimol/B2: 3.65468	Sterimol/B3: 5.29878
Sterimol/B4: 6.46632	Sterimol/L: 15.8767

Surface and Volume Properties
Accessible surface: 556.917	Positive charged surface: 404.994	Negative charged surface: 151.924	Volume: 293.5
Hydrophobic surface: 448.195	Hydrophilic surface: 108.722

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

MMs03021593
PUBCHEM-ZINC03609874