PUBCHEM-ZINC05131850

MMsINC code: MMs03206752

• 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)=93.7687 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: 0.179842
• Sterimol/B1: 3.11713
• Sterimol/B2: 4.23137
• Sterimol/B3: 4.80254
• Sterimol/B4: 5.69472
• Sterimol/L: 13.0831

Surface and Volume Properties

• Accessible surface: 492.289
• Positive charged surface: 340.951
• Negative charged surface: 151.338
• Volume: 241.875
• Hydrophobic surface: 156.681
• Hydrophilic surface: 335.608

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