MMsINC Database Search


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

MMsINC code: MMs02454076

Type: Neutral
Formula: C₇H₁₃NO₇

SMILES:

O1C(CO)C(O)C([N+](=O)[O-])C(O)C1OC

InChI:

InChI=1/C7H13NO7/c1-14-7-6(11)4(8(12)13)5(10)3(2-9)15-7/h3-7,9-11H,2H2,1H3/t3-,4+,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6499 kcal/mol

Physical Properties
Molecular Weight: 223.181 g/mol	logS: -0.05848	SlogP: -2.2829	Reactive groups: 1

Topological Properties
Globularity: 0.209927	Sterimol/B1: 2.2021	Sterimol/B2: 2.94473	Sterimol/B3: 3.50548
Sterimol/B4: 6.98137	Sterimol/L: 10.7029

Surface and Volume Properties
Accessible surface: 390.107	Positive charged surface: 265.411	Negative charged surface: 124.696	Volume: 179.625
Hydrophobic surface: 177.679	Hydrophilic surface: 212.428

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02454077
NCID-ZINC05351732