PUBCHEM-ZINC05132052

MMsINC code: MMs03207009

• Type: Neutral
• Formula: C₁₀H₁₇NO₉
• SMILES: O1C(O)(CNC(CC(O)=O)C(O)=O)C(O)C(O)C1CO
• InChI: InChI=1/C10H17NO9/c12-2-5-7(15)8(16)10(19,20-5)3-11-4(9(17)18)1-6(13)14/h4-5,7-8,11-12,15-16,19H,1-3H2,(H,13,14)(H,17,18)/t4-,5-,7+,8-,10-/m0/s1

Potential Energy
Epot(MMFF94)=92.5144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.244 g/mol
• logS: 1.23164
• SlogP: -3.6946
• Reactive groups: 0

Topological Properties

• Globularity: 0.159923
• Sterimol/B1: 2.40629
• Sterimol/B2: 3.59687
• Sterimol/B3: 5.11144
• Sterimol/B4: 5.40602
• Sterimol/L: 13.0494

Surface and Volume Properties

• Accessible surface: 483.302
• Positive charged surface: 330.332
• Negative charged surface: 152.97
• Volume: 241.375
• Hydrophobic surface: 142.951
• Hydrophilic surface: 340.351

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0