MMsINC Database Search


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

MMsINC code: MMs02472254

Type: Neutral
Formula: C₅H₁₁NO₄

SMILES:

O1CC(O)C(O)C(N)C1O

InChI:

InChI=1/C5H11NO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1,6H2/t2-,3-,4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0409 kcal/mol

Physical Properties
Molecular Weight: 149.146 g/mol	logS: 1.15351	SlogP: -2.6159	Reactive groups: 0

Topological Properties
Globularity: 0.396075	Sterimol/B1: 2.26809	Sterimol/B2: 3.33587	Sterimol/B3: 3.34052
Sterimol/B4: 5.33566	Sterimol/L: 8.53906

Surface and Volume Properties
Accessible surface: 308.684	Positive charged surface: 254.516	Negative charged surface: 54.1676	Volume: 128.5
Hydrophobic surface: 115.868	Hydrophilic surface: 192.816

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs02472255
NCID-ZINC05541922