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MMsINC code: MMs03026263

Type: Ionized
Formula: C₁₄H₂₂NO₄+

SMILES:

O1CC[NH+](CC1)CCOc1cc(OC)cc(OC)c1

InChI:

InChI=1/C14H21NO4/c1-16-12-9-13(17-2)11-14(10-12)19-8-5-15-3-6-18-7-4-15/h9-11H,3-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6611 kcal/mol

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

Topological Properties
Globularity: 0.0762924	Sterimol/B1: 2.51517	Sterimol/B2: 3.73059	Sterimol/B3: 4.27708
Sterimol/B4: 7.61344	Sterimol/L: 14.4555

Surface and Volume Properties
Accessible surface: 547.802	Positive charged surface: 473.741	Negative charged surface: 74.0606	Volume: 271.375
Hydrophobic surface: 491.926	Hydrophilic surface: 55.876

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:

MMs03026262
PUBCHEM-ZINC03627518