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MMsINC code: MMs02844249

Type: Ionized
Formula: C₁₆H₂₄NO₄+

SMILES:

O1c2c(OC1(CCOCC[NH+]1CCOCC1)C)cccc2

InChI:

InChI=1/C16H23NO4/c1-16(20-14-4-2-3-5-15(14)21-16)6-10-18-11-7-17-8-12-19-13-9-17/h2-5H,6-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1983 kcal/mol

Physical Properties
Molecular Weight: 294.371 g/mol	logS: -2.52704	SlogP: 0.4958	Reactive groups: 0

Topological Properties
Globularity: 0.103766	Sterimol/B1: 2.01742	Sterimol/B2: 3.43367	Sterimol/B3: 4.60049
Sterimol/B4: 7.07636	Sterimol/L: 15.7868

Surface and Volume Properties
Accessible surface: 565.136	Positive charged surface: 438.861	Negative charged surface: 126.275	Volume: 295.625
Hydrophobic surface: 493.586	Hydrophilic surface: 71.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02844248
PUBCHEM-ZINC02002452