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MMsINC code: MMs02826949

Type: Ionized
Formula: C₂₀H₂₈NO₃+

SMILES:

O(C(=O)C(O)(C#CC(CC)C)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C20H27NO3/c1-4-16(2)10-13-20(23,17-8-6-5-7-9-17)19(22)24-18-11-14-21(3)15-12-18/h5-9,16,18,23H,4,11-12,14-15H2,1-3H3/p+1/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3225 kcal/mol

Physical Properties
Molecular Weight: 330.448 g/mol	logS: -4.78466	SlogP: 1.45551	Reactive groups: 0

Topological Properties
Globularity: 0.0968962	Sterimol/B1: 2.58044	Sterimol/B2: 3.71472	Sterimol/B3: 4.36118
Sterimol/B4: 9.80895	Sterimol/L: 17.2185

Surface and Volume Properties
Accessible surface: 648.845	Positive charged surface: 489.904	Negative charged surface: 158.941	Volume: 355.25
Hydrophobic surface: 496.925	Hydrophilic surface: 151.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02826948
PUBCHEM-ZINC01853187