MMsINC Database Search


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MMsINC code: MMs00499950

Type: Ionized
Formula: C₁₆H₂₃N₂O₆+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C16H22N2O6/c1-21-13-8-11(16(20)23-3)12(9-14(13)22-2)17-15(19)10-18-4-6-24-7-5-18/h8-9H,4-7,10H2,1-3H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.624 kcal/mol

Physical Properties
Molecular Weight: 339.368 g/mol	logS: -2.23444	SlogP: -0.656	Reactive groups: 0

Topological Properties
Globularity: 0.0566365	Sterimol/B1: 3.75978	Sterimol/B2: 4.01093	Sterimol/B3: 5.90222
Sterimol/B4: 7.18001	Sterimol/L: 17.1134

Surface and Volume Properties
Accessible surface: 610.257	Positive charged surface: 528.267	Negative charged surface: 81.9904	Volume: 321.625
Hydrophobic surface: 504.09	Hydrophilic surface: 106.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00499949
CHEMBLOCK-ZINC00116922