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MMsINC code: MMs00482645

Type: Ionized
Formula: C₉H₂₀N₃O₄+

SMILES:

OCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-]

InChI:

InChI=1/C9H19N3O4/c10-4-2-1-3-6(11)8(14)12-7(5-13)9(15)16/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/p+1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1658 kcal/mol

Physical Properties
Molecular Weight: 234.276 g/mol	logS: 0.24389	SlogP: -4.7639	Reactive groups: 0

Topological Properties
Globularity: 0.0799347	Sterimol/B1: 3.03406	Sterimol/B2: 4.31095	Sterimol/B3: 4.59962
Sterimol/B4: 5.14532	Sterimol/L: 14.1289

Surface and Volume Properties
Accessible surface: 476.112	Positive charged surface: 361.411	Negative charged surface: 114.701	Volume: 223.625
Hydrophobic surface: 193.786	Hydrophilic surface: 282.326

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

search links for this molecule:

Parent related molecule:

MMs00482644
BACHEM-ZINC01888932