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MMsINC code: MMs02050836

Type: Ionized
Formula: C₂₁H₂₂NO₅+

SMILES:

O1c2c(c(C[NH+]3CCOCC3)c(O)cc2)C(=O)C=C1c1ccc(OC)cc1

InChI:

InChI=1/C21H21NO5/c1-25-15-4-2-14(3-5-15)20-12-18(24)21-16(13-22-8-10-26-11-9-22)17(23)6-7-19(21)27-20/h2-7,12,23H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1265 kcal/mol

Physical Properties
Molecular Weight: 368.409 g/mol	logS: -4.37546	SlogP: 1.6985	Reactive groups: 1

Topological Properties
Globularity: 0.0605137	Sterimol/B1: 3.39336	Sterimol/B2: 3.86513	Sterimol/B3: 4.62617
Sterimol/B4: 7.4891	Sterimol/L: 17.705

Surface and Volume Properties
Accessible surface: 620.858	Positive charged surface: 462.507	Negative charged surface: 158.352	Volume: 350
Hydrophobic surface: 527.382	Hydrophilic surface: 93.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02050835
IFLAB-ZINC04387308