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MMsINC code: MMs02855495

Type: Ionized
Formula: C₁₆H₂₅N₂O₆+

SMILES:

O(Cc1c[nH+]c(C)c([O-])c1CO)C(=O)CCC(OCC[NH+](C)C)=O

InChI:

InChI=1/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9906 kcal/mol

Physical Properties
Molecular Weight: 341.384 g/mol	logS: -0.5125	SlogP: -0.51088	Reactive groups: 1

Topological Properties
Globularity: 0.0238203	Sterimol/B1: 2.51564	Sterimol/B2: 3.39778	Sterimol/B3: 3.72877
Sterimol/B4: 7.42416	Sterimol/L: 20.3535

Surface and Volume Properties
Accessible surface: 652.879	Positive charged surface: 512.971	Negative charged surface: 139.908	Volume: 330.375
Hydrophobic surface: 398.316	Hydrophilic surface: 254.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 2
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:

MMs02855494
PUBCHEM-ZINC02019924