MMsINC Database Search


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

MMsINC code: MMs00025624

Type: Neutral
Formula: C₆H₁₃NO₅

SMILES:

O1C(CO)C(O)C(O)C(N)C1O

InChI:

InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8882 kcal/mol

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

Topological Properties
Globularity: 0.329415	Sterimol/B1: 3.30197	Sterimol/B2: 3.81297	Sterimol/B3: 4.013
Sterimol/B4: 4.07226	Sterimol/L: 9.69835

Surface and Volume Properties
Accessible surface: 343.894	Positive charged surface: 271.242	Negative charged surface: 72.6516	Volume: 153
Hydrophobic surface: 108.712	Hydrophilic surface: 235.182

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: no related molecules available.