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MMsINC code: MMs03177505

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O(C(C[NH+]1CCCCCC1)c1ccccc1)C(=O)C

InChI:

InChI=1/C16H23NO2/c1-14(18)19-16(15-9-5-4-6-10-15)13-17-11-7-2-3-8-12-17/h4-6,9-10,16H,2-3,7-8,11-13H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0202 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.60339	SlogP: 1.8452	Reactive groups: 0

Topological Properties
Globularity: 0.18172	Sterimol/B1: 2.38326	Sterimol/B2: 3.7576	Sterimol/B3: 4.29595
Sterimol/B4: 7.44843	Sterimol/L: 14.3629

Surface and Volume Properties
Accessible surface: 516.393	Positive charged surface: 362.231	Negative charged surface: 154.162	Volume: 282.875
Hydrophobic surface: 472.722	Hydrophilic surface: 43.671

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

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Parent related molecule:

MMs03177504
PUBCHEM-ZINC04832966