MMsINC Database Search


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

MMsINC code: MMs01995324

Type: Neutral
Formula: C₁₀H₁₉NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC

InChI:

InChI=1/C10H19NO6/c1-3-16-10-7(11-5(2)13)9(15)8(14)6(4-12)17-10/h6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)/t6-,7-,8+,9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6297 kcal/mol

Physical Properties
Molecular Weight: 249.263 g/mol	logS: 0.19509	SlogP: -2.0334	Reactive groups: 0

Topological Properties
Globularity: 0.167957	Sterimol/B1: 2.47425	Sterimol/B2: 2.66193	Sterimol/B3: 4.54098
Sterimol/B4: 8.10888	Sterimol/L: 12.9172

Surface and Volume Properties
Accessible surface: 466.16	Positive charged surface: 339.403	Negative charged surface: 126.757	Volume: 227
Hydrophobic surface: 262.645	Hydrophilic surface: 203.515

Pharmacophoric Properties
Hydrogen bond donors: 4	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.