MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03404528

Type: Ionized
Formula: C₈H₂₀N₃O₄+

SMILES:

O1C(CO)C(O)C(O)C([NH3+])C1[N-]CC[NH3+]

InChI:

InChI=1/C8H18N3O4/c9-1-2-11-8-5(10)7(14)6(13)4(3-12)15-8/h4-8,12-14H,1-3,9-10H2/q-1/p+2/t4-,5-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.005 kcal/mol

Physical Properties
Molecular Weight: 222.265 g/mol	logS: 1.7196	SlogP: -4.3485	Reactive groups: 0

Topological Properties
Globularity: 0.117829	Sterimol/B1: 2.43613	Sterimol/B2: 3.7291	Sterimol/B3: 4.64608
Sterimol/B4: 5.22461	Sterimol/L: 11.7588

Surface and Volume Properties
Accessible surface: 422.075	Positive charged surface: 344.356	Negative charged surface: 77.7185	Volume: 206.5
Hydrophobic surface: 174.379	Hydrophilic surface: 247.696

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 2
Chiral centers: 5

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:

MMs03404527
PUBCHEM-ZINC05829374