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MMsINC code: MMs02944967

Type: Ionized
Formula: C₁₅H₂₀NO₃+

SMILES:

O1CC[NH+](CC1)CC#CCOc1ccccc1OC

InChI:

InChI=1/C15H19NO3/c1-17-14-6-2-3-7-15(14)19-11-5-4-8-16-9-12-18-13-10-16/h2-3,6-7H,8-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3799 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -2.57886	SlogP: -0.007492	Reactive groups: 0

Topological Properties
Globularity: 0.0599678	Sterimol/B1: 2.34647	Sterimol/B2: 3.7382	Sterimol/B3: 3.80916
Sterimol/B4: 7.40952	Sterimol/L: 16.3986

Surface and Volume Properties
Accessible surface: 549.916	Positive charged surface: 426.838	Negative charged surface: 123.078	Volume: 271.125
Hydrophobic surface: 456.103	Hydrophilic surface: 93.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02944966
PUBCHEM-ZINC02862593