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MMsINC code: MMs02732240

Type: Ionized
Formula: C₁₈H₂₅N₂O₅+

SMILES:

O1CC[NH+](CC1)CC(O)COc1cc2c([nH]cc2CC(OC)=O)cc1

InChI:

InChI=1/C18H24N2O5/c1-23-18(22)8-13-10-19-17-3-2-15(9-16(13)17)25-12-14(21)11-20-4-6-24-7-5-20/h2-3,9-10,14,19,21H,4-8,11-12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6142 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -2.1308	SlogP: -0.46183	Reactive groups: 1

Topological Properties
Globularity: 0.0320676	Sterimol/B1: 2.17959	Sterimol/B2: 2.68784	Sterimol/B3: 3.99157
Sterimol/B4: 9.52347	Sterimol/L: 18.0729

Surface and Volume Properties
Accessible surface: 643.185	Positive charged surface: 506.546	Negative charged surface: 132.139	Volume: 337.5
Hydrophobic surface: 490.175	Hydrophilic surface: 153.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02732239
PUBCHEM-ZINC00712286