MMsINC Database Search


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

MMsINC code: MMs02435035

Type: Ionized
Formula: C₈H₁₆NO₄+

SMILES:

O1C2OC(OC2C(O)C1C[NH3+])(C)C

InChI:

InChI=1/C8H15NO4/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,10H,3,9H2,1-2H3/p+1/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2485 kcal/mol

Physical Properties
Molecular Weight: 190.219 g/mol	logS: -0.37168	SlogP: -1.5344	Reactive groups: 0

Topological Properties
Globularity: 0.221211	Sterimol/B1: 3.45475	Sterimol/B2: 3.78456	Sterimol/B3: 3.99084
Sterimol/B4: 4.30905	Sterimol/L: 10.2626

Surface and Volume Properties
Accessible surface: 365.539	Positive charged surface: 291.907	Negative charged surface: 73.6317	Volume: 177.25
Hydrophobic surface: 190.156	Hydrophilic surface: 175.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02435034
NCID-ZINC05063305