MMsINC Database Search


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

MMsINC code: MMs03090359

Type: Neutral
Formula: C₆H₁₃NO₅

SMILES:

OC1C(O)C(NC(O)C1O)CO

InChI:

InChI=1/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/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)=42.6302 kcal/mol

Physical Properties
Molecular Weight: 179.172 g/mol	logS: 1.62565	SlogP: -3.6484	Reactive groups: 0

Topological Properties
Globularity: 0.127932	Sterimol/B1: 2.69056	Sterimol/B2: 3.04042	Sterimol/B3: 4.50832
Sterimol/B4: 4.66236	Sterimol/L: 10.3734

Surface and Volume Properties
Accessible surface: 352.587	Positive charged surface: 268.279	Negative charged surface: 84.3077	Volume: 152.875
Hydrophobic surface: 108.248	Hydrophilic surface: 244.339

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.