PUBCHEM-ZINC06468790

MMsINC code: MMs03750397

• Type: Neutral
• Formula: C₁₁H₁₉NO₉
• SMILES: O1C(CO)C(O)C(OC(C(O)=O)C)C(N(C(O)=O)C)C1O
• InChI: InChI=1/C11H19NO9/c1-4(9(15)16)20-8-6(12(2)11(18)19)10(17)21-5(3-13)7(8)14/h4-8,10,13-14,17H,3H2,1-2H3,(H,15,16)(H,18,19)/t4-,5-,6+,7+,8+,10-/m1/s1

Potential Energy
Epot(MMFF94)=79.9174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.271 g/mol
• logS: 0.64811
• SlogP: -2.1065
• Reactive groups: 0

Topological Properties

• Globularity: 0.238939
• Sterimol/B1: 3.4742
• Sterimol/B2: 3.73436
• Sterimol/B3: 4.43057
• Sterimol/B4: 7.83392
• Sterimol/L: 12.3393

Surface and Volume Properties

• Accessible surface: 487.664
• Positive charged surface: 348.847
• Negative charged surface: 138.817
• Volume: 257.25
• Hydrophobic surface: 173.084
• Hydrophilic surface: 314.58

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1