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MMsINC code: MMs00719723

Type: Ionized
Formula: C₁₄H₂₄NO₃+

SMILES:

O(CCOCC[NH+](C)C)c1ccccc1OCC

InChI:

InChI=1/C14H23NO3/c1-4-17-13-7-5-6-8-14(13)18-12-11-16-10-9-15(2)3/h5-8H,4,9-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6357 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -1.82899	SlogP: 0.6252	Reactive groups: 0

Topological Properties
Globularity: 0.175323	Sterimol/B1: 2.47951	Sterimol/B2: 2.92215	Sterimol/B3: 5.23504
Sterimol/B4: 8.2531	Sterimol/L: 13.6171

Surface and Volume Properties
Accessible surface: 540.169	Positive charged surface: 449.842	Negative charged surface: 90.3271	Volume: 275.5
Hydrophobic surface: 463.374	Hydrophilic surface: 76.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00719722
CHEMBRIDGE-ZINC02823128