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MMsINC code: MMs02973028

Type: Ionized
Formula: C₁₄H₂₄NO₄+

SMILES:

O(CCOCC[NH+](CCO)C)c1ccccc1OC

InChI:

InChI=1/C14H23NO4/c1-15(7-9-16)8-10-18-11-12-19-14-6-4-3-5-13(14)17-2/h3-6,16H,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5148 kcal/mol

Physical Properties
Molecular Weight: 270.349 g/mol	logS: -1.29924	SlogP: -0.4024	Reactive groups: 0

Topological Properties
Globularity: 0.171409	Sterimol/B1: 2.17957	Sterimol/B2: 4.05793	Sterimol/B3: 5.99776
Sterimol/B4: 6.40092	Sterimol/L: 13.9918

Surface and Volume Properties
Accessible surface: 560.732	Positive charged surface: 481.763	Negative charged surface: 78.9687	Volume: 283.25
Hydrophobic surface: 484.978	Hydrophilic surface: 75.754

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02973027
PUBCHEM-ZINC02980683