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MMsINC code: MMs03318926

Type: Ionized
Formula: C₁₁H₁₈N₃O₆-

SMILES:

O=C(N(C(=O)CCC([NH3+])C(=O)[O-])CC(=O)[O-])C(N)CC

InChI:

InChI=1/C11H19N3O6/c1-2-6(12)10(18)14(5-9(16)17)8(15)4-3-7(13)11(19)20/h6-7H,2-5,12-13H2,1H3,(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2877 kcal/mol

Physical Properties
Molecular Weight: 288.28 g/mol	logS: -0.52801	SlogP: -5.0306	Reactive groups: 0

Topological Properties
Globularity: 0.0945925	Sterimol/B1: 2.51809	Sterimol/B2: 3.94485	Sterimol/B3: 4.56539
Sterimol/B4: 4.87143	Sterimol/L: 15.2351

Surface and Volume Properties
Accessible surface: 494.378	Positive charged surface: 291.946	Negative charged surface: 202.432	Volume: 256.125
Hydrophobic surface: 170.799	Hydrophilic surface: 323.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 1
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:

MMs03318925
PUBCHEM-ZINC05598951