PUBCHEM-ZINC06467843

MMsINC code: MMs03749537

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=96.5433 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: 0.282719
• Sterimol/B1: 2.47262
• Sterimol/B2: 4.1392
• Sterimol/B3: 5.10772
• Sterimol/B4: 5.6089
• Sterimol/L: 12.2761

Surface and Volume Properties

• Accessible surface: 484.935
• Positive charged surface: 359.353
• Negative charged surface: 125.582
• Volume: 257.875
• Hydrophobic surface: 187.903
• Hydrophilic surface: 297.032

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