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MMsINC code: MMs00514068

Type: Ionized
Formula: C₂₂H₂₄NO₄+

SMILES:

o1cc(c2c1ccc(O)c2C[NH+]1CCCCC1)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H23NO4/c1-26-16-7-5-15(6-8-16)22(25)18-14-27-20-10-9-19(24)17(21(18)20)13-23-11-3-2-4-12-23/h5-10,14,24H,2-4,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.934 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -5.19266	SlogP: 3.2132	Reactive groups: 0

Topological Properties
Globularity: 0.0798824	Sterimol/B1: 3.03407	Sterimol/B2: 4.1064	Sterimol/B3: 4.81467
Sterimol/B4: 7.63445	Sterimol/L: 17.2008

Surface and Volume Properties
Accessible surface: 626.876	Positive charged surface: 446.683	Negative charged surface: 177.599	Volume: 360.75
Hydrophobic surface: 544.177	Hydrophilic surface: 82.699

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00514067
CHEMBLOCK-ZINC01075152