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MMsINC code: MMs03359118

Type: Ionized
Formula: C₂₁H₂₂NO₄+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+]2CCOCC2)=C(O)C(c2ccccc2)=C1C

InChI:

InChI=1/C21H21NO4/c1-14-19(15-5-3-2-4-6-15)20(24)16-7-8-18(23)17(21(16)26-14)13-22-9-11-25-12-10-22/h2-8,24H,9-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6444 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -4.35811	SlogP: 1.568	Reactive groups: 1

Topological Properties
Globularity: 0.0983377	Sterimol/B1: 2.54657	Sterimol/B2: 2.74255	Sterimol/B3: 5.03159
Sterimol/B4: 8.32565	Sterimol/L: 15.8476

Surface and Volume Properties
Accessible surface: 596.33	Positive charged surface: 410.372	Negative charged surface: 180.559	Volume: 341.5
Hydrophobic surface: 501.179	Hydrophilic surface: 95.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03359117
PUBCHEM-ZINC05721489