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MMsINC code: MMs03079371

Type: Ionized
Formula: C₁₁H₁₉N₂O₆-

SMILES:

O=C([O-])C([NH2+]CCCCC([NH3+])C(=O)[O-])CCC(=O)[O-]

InChI:

InChI=1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9233 kcal/mol

Physical Properties
Molecular Weight: 275.281 g/mol	logS: -0.45793	SlogP: -6.2709	Reactive groups: 0

Topological Properties
Globularity: 0.0545155	Sterimol/B1: 2.75477	Sterimol/B2: 3.43965	Sterimol/B3: 4.98562
Sterimol/B4: 5.29856	Sterimol/L: 15.956

Surface and Volume Properties
Accessible surface: 515.745	Positive charged surface: 306.854	Negative charged surface: 208.891	Volume: 247.75
Hydrophobic surface: 180.557	Hydrophilic surface: 335.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs03079370
PUBCHEM-ZINC03870226