MMsINC Database Search


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

MMsINC code: MMs02408622

Type: Neutral
Formula: C₆H₁₄N₂O₅

SMILES:

O1C(CO)C(O)C(O)C(N)C1NO

InChI:

InChI=1/C6H14N2O5/c7-3-5(11)4(10)2(1-9)13-6(3)8-12/h2-6,8-12H,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)=92.7016 kcal/mol

Physical Properties
Molecular Weight: 194.187 g/mol	logS: 1.65876	SlogP: -3.2685	Reactive groups: 0

Topological Properties
Globularity: 0.237192	Sterimol/B1: 3.13989	Sterimol/B2: 3.8485	Sterimol/B3: 4.25151
Sterimol/B4: 4.35172	Sterimol/L: 10.105

Surface and Volume Properties
Accessible surface: 365.256	Positive charged surface: 277.417	Negative charged surface: 87.8384	Volume: 164.875
Hydrophobic surface: 111.872	Hydrophilic surface: 253.384

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.