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MMsINC code: MMs02826943

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1231 kcal/mol

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

Topological Properties
Globularity: 0.0748607	Sterimol/B1: 2.57504	Sterimol/B2: 3.68062	Sterimol/B3: 4.33073
Sterimol/B4: 10.1211	Sterimol/L: 17.0937

Surface and Volume Properties
Accessible surface: 652.512	Positive charged surface: 490.822	Negative charged surface: 161.69	Volume: 352.75
Hydrophobic surface: 501.93	Hydrophilic surface: 150.582

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:

MMs02826942
PUBCHEM-ZINC01853182