MMsINC Database Search


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

MMsINC code: MMs02442993

Type: Neutral
Formula: C₆H₁₃NO₄

SMILES:

O1C(CN)C(O)C(O)C1CO

InChI:

InChI=1/C6H13NO4/c7-1-3-5(9)6(10)4(2-8)11-3/h3-6,8-10H,1-2,7H2/t3-,4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2338 kcal/mol

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 1.03424	SlogP: -2.5734	Reactive groups: 0

Topological Properties
Globularity: 0.133048	Sterimol/B1: 2.83959	Sterimol/B2: 3.18533	Sterimol/B3: 3.63475
Sterimol/B4: 5.08498	Sterimol/L: 9.64261

Surface and Volume Properties
Accessible surface: 349.893	Positive charged surface: 282.083	Negative charged surface: 67.8103	Volume: 150.125
Hydrophobic surface: 144.336	Hydrophilic surface: 205.557

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

MMs02442994
NCID-ZINC05120773