MMsINC Database Search


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

MMsINC code: MMs02390170

Type: Neutral
Formula: C₆H₁₃NO₅

SMILES:

O1C(CO)C(O)C(O)C(O)C1N

InChI:

InChI=1/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/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)=61.9903 kcal/mol

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

Topological Properties
Globularity: 0.224245	Sterimol/B1: 2.98528	Sterimol/B2: 3.60576	Sterimol/B3: 3.81178
Sterimol/B4: 4.27876	Sterimol/L: 10.2086

Surface and Volume Properties
Accessible surface: 343.402	Positive charged surface: 276.862	Negative charged surface: 66.5407	Volume: 151.625
Hydrophobic surface: 117.747	Hydrophilic surface: 225.655

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.