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MMsINC code: MMs01726173

Type: Ionized
Formula: C₂₀H₃₂NO₃+

SMILES:

O(C(=O)C1(CCCC1)c1ccccc1)CCOCC[NH+](CC)CC

InChI:

InChI=1/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.664 kcal/mol

Physical Properties
Molecular Weight: 334.48 g/mol	logS: -3.83058	SlogP: 1.9829	Reactive groups: 0

Topological Properties
Globularity: 0.137461	Sterimol/B1: 3.95002	Sterimol/B2: 4.3139	Sterimol/B3: 5.38884
Sterimol/B4: 5.62907	Sterimol/L: 15.8466

Surface and Volume Properties
Accessible surface: 580.452	Positive charged surface: 457.932	Negative charged surface: 122.52	Volume: 365.125
Hydrophobic surface: 504.937	Hydrophilic surface: 75.515

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

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:

MMs01726172
FDA-ZINC03830375