MMsINC Database Search


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

MMsINC code: MMs02406184

Type: Neutral
Formula: C₆H₁₃NO₅

SMILES:

O1C(CN)C(O)C(O)C(O)C1O

InChI:

InChI=1/C6H13NO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1,7H2/t2-,3+,4+,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5631 kcal/mol

Physical Properties
Molecular Weight: 179.172 g/mol	logS: 1.35605	SlogP: -3.255	Reactive groups: 0

Topological Properties
Globularity: 0.201546	Sterimol/B1: 3.03646	Sterimol/B2: 3.09997	Sterimol/B3: 3.3545
Sterimol/B4: 5.36999	Sterimol/L: 10.1728

Surface and Volume Properties
Accessible surface: 350.698	Positive charged surface: 282.449	Negative charged surface: 68.2491	Volume: 152.5
Hydrophobic surface: 118.288	Hydrophilic surface: 232.41

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs02406185
NCID-ZINC04787850