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MMsINC code: MMs02628270

Type: Ionized
Formula: C₁₇H₂₃N₂O₄+

SMILES:

O1CC[NH+](CC1)Cc1n(c2c(cc(O)cc2)c1C(OCC)=O)C

InChI:

InChI=1/C17H22N2O4/c1-3-23-17(21)16-13-10-12(20)4-5-14(13)18(2)15(16)11-19-6-8-22-9-7-19/h4-5,10,20H,3,6-9,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7484 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -2.20724	SlogP: 1.1013	Reactive groups: 0

Topological Properties
Globularity: 0.120751	Sterimol/B1: 2.56511	Sterimol/B2: 3.6058	Sterimol/B3: 3.78558
Sterimol/B4: 9.8816	Sterimol/L: 14.6729

Surface and Volume Properties
Accessible surface: 560.638	Positive charged surface: 423.521	Negative charged surface: 130.882	Volume: 313.625
Hydrophobic surface: 439.013	Hydrophilic surface: 121.625

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:

MMs02628269
PUBCHEM-ZINC00036695