MMsINC Database Search


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

MMsINC code: MMs03427900

Type: Neutral
Formula: C₈H₁₅NO₇

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1(O)O

InChI:

InChI=1/C8H15NO7/c1-3(11)9-7-6(13)5(12)4(2-10)16-8(7,14)15/h4-7,10,12-15H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9034 kcal/mol

Physical Properties
Molecular Weight: 237.208 g/mol	logS: 0.83883	SlogP: -3.7576	Reactive groups: 0

Topological Properties
Globularity: 0.0900917	Sterimol/B1: 3.29061	Sterimol/B2: 3.32682	Sterimol/B3: 4.33118
Sterimol/B4: 4.71647	Sterimol/L: 12.8156

Surface and Volume Properties
Accessible surface: 423.054	Positive charged surface: 295.349	Negative charged surface: 127.706	Volume: 197.25
Hydrophobic surface: 169.246	Hydrophilic surface: 253.808

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.