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MMsINC code: MMs03347809

Type: Ionized
Formula: C₂₂H₂₄NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+]2CCC(CC2)C)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C22H23NO3/c1-15-9-11-23(12-10-15)13-18-20(24)8-7-17-21(25)19(14-26-22(17)18)16-5-3-2-4-6-16/h2-8,14-15,25H,9-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9892 kcal/mol

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -5.02984	SlogP: 2.5776	Reactive groups: 1

Topological Properties
Globularity: 0.0852648	Sterimol/B1: 2.27277	Sterimol/B2: 2.43783	Sterimol/B3: 4.97871
Sterimol/B4: 8.63787	Sterimol/L: 16.9217

Surface and Volume Properties
Accessible surface: 619.773	Positive charged surface: 410.777	Negative charged surface: 203.244	Volume: 354.75
Hydrophobic surface: 520.861	Hydrophilic surface: 98.912

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

MMs03347808
PUBCHEM-ZINC05686211