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MMsINC code: MMs01969412

Type: Ionized
Formula: C₂₂H₂₄NO₄+

SMILES:

O1c2c(ccc(OCC[NH+]3CCOCC3)c2)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C22H23NO4/c1-16-21(17-5-3-2-4-6-17)22(24)19-8-7-18(15-20(19)27-16)26-14-11-23-9-12-25-13-10-23/h2-8,15H,9-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.851 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -4.7808	SlogP: 1.9868	Reactive groups: 1

Topological Properties
Globularity: 0.050281	Sterimol/B1: 2.24202	Sterimol/B2: 2.87612	Sterimol/B3: 5.00845
Sterimol/B4: 7.13894	Sterimol/L: 19.5849

Surface and Volume Properties
Accessible surface: 660.403	Positive charged surface: 471.343	Negative charged surface: 189.06	Volume: 364.5
Hydrophobic surface: 591.988	Hydrophilic surface: 68.415

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:

MMs01969411
IBS-ZINC06759228