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MMsINC code: MMs00718948

Type: Ionized
Formula: C₁₆H₂₆NO₄+

SMILES:

O1C(C[NH+](CC1C)CCOc1c(OC)cccc1OC)C

InChI:

InChI=1/C16H25NO4/c1-12-10-17(11-13(2)21-12)8-9-20-16-14(18-3)6-5-7-15(16)19-4/h5-7,12-13H,8-11H2,1-4H3/p+1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8555 kcal/mol

Physical Properties
Molecular Weight: 296.387 g/mol	logS: -2.35542	SlogP: 0.7747	Reactive groups: 0

Topological Properties
Globularity: 0.210235	Sterimol/B1: 2.04359	Sterimol/B2: 3.96619	Sterimol/B3: 5.52288
Sterimol/B4: 6.90284	Sterimol/L: 14.338

Surface and Volume Properties
Accessible surface: 538.482	Positive charged surface: 440.522	Negative charged surface: 97.9598	Volume: 308.125
Hydrophobic surface: 466.45	Hydrophilic surface: 72.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00718947
CHEMBRIDGE-ZINC02821935