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MMsINC code: MMs02839461

Type: Ionized
Formula: C₂₂H₂₄NO₄+

SMILES:

O1c2c(cccc2)C(=O)C(C)=C1c1cc(C[NH+]2CCOCC2)c(OC)cc1

InChI:

InChI=1/C22H23NO4/c1-15-21(24)18-5-3-4-6-20(18)27-22(15)16-7-8-19(25-2)17(13-16)14-23-9-11-26-12-10-23/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2769 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -4.75436	SlogP: 2.383	Reactive groups: 1

Topological Properties
Globularity: 0.0860144	Sterimol/B1: 2.6004	Sterimol/B2: 3.12201	Sterimol/B3: 4.81951
Sterimol/B4: 8.38651	Sterimol/L: 15.6465

Surface and Volume Properties
Accessible surface: 641.267	Positive charged surface: 473.427	Negative charged surface: 167.84	Volume: 361.75
Hydrophobic surface: 569.76	Hydrophilic surface: 71.507

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

search links for this molecule:

Parent related molecule:

MMs02839460
PUBCHEM-ZINC01996455