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MMsINC code: MMs00828325

Type: Ionized
Formula: C₁₄H₂₂NO₄+

SMILES:

O1CC[NH+](CC1)CCOc1c(OC)cccc1OC

InChI:

InChI=1/C14H21NO4/c1-16-12-4-3-5-13(17-2)14(12)19-11-8-15-6-9-18-10-7-15/h3-5H,6-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9094 kcal/mol

Physical Properties
Molecular Weight: 268.333 g/mol	logS: -1.701	SlogP: -0.0023	Reactive groups: 0

Topological Properties
Globularity: 0.148073	Sterimol/B1: 2.12577	Sterimol/B2: 2.13769	Sterimol/B3: 5.61956
Sterimol/B4: 7.3072	Sterimol/L: 13.3612

Surface and Volume Properties
Accessible surface: 477.447	Positive charged surface: 411.116	Negative charged surface: 66.3312	Volume: 270.75
Hydrophobic surface: 434.681	Hydrophilic surface: 42.766

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:

MMs00828324
CHEMBRIDGE-ZINC05023652