MMsINC Database Search


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

MMsINC code: MMs03840674

Type: Neutral
Formula: C₁₁H₂₁NO₇

SMILES:

O1C(CO)C(O)C(O)C(NC(OC(C)(C)C)=O)C1O

InChI:

InChI=1/C11H21NO7/c1-11(2,3)19-10(17)12-6-8(15)7(14)5(4-13)18-9(6)16/h5-9,13-16H,4H2,1-3H3,(H,12,17)/t5-,6-,7+,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8933 kcal/mol

Physical Properties
Molecular Weight: 279.289 g/mol	logS: -0.18361	SlogP: -1.689	Reactive groups: 0

Topological Properties
Globularity: 0.0834027	Sterimol/B1: 2.55903	Sterimol/B2: 3.22193	Sterimol/B3: 3.70753
Sterimol/B4: 5.46613	Sterimol/L: 15.1335

Surface and Volume Properties
Accessible surface: 500.504	Positive charged surface: 374.289	Negative charged surface: 126.214	Volume: 249.75
Hydrophobic surface: 235.808	Hydrophilic surface: 264.696

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.