NCID-ZINC04403709

MMsINC code: MMs02384871

• Type: Ionized
• Formula: C₈H₁₅O₉-
• SMILES: OC(C(O)C(O)C(O)CO)C(O)C(O)C(=O)[O-]
• InChI: InChI=1/C8H16O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h2-7,9-15H,1H2,(H,16,17)/p-1/t2-,3-,4+,5+,6+,7+/m1/s1

Potential Energy
Epot(MMFF94)=51.481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 255.199 g/mol
• logS: 1.57095
• SlogP: -6.106
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708747
• Sterimol/B1: 3.13465
• Sterimol/B2: 3.24604
• Sterimol/B3: 3.83078
• Sterimol/B4: 3.84838
• Sterimol/L: 14.9271

Surface and Volume Properties

• Accessible surface: 420.409
• Positive charged surface: 260.129
• Negative charged surface: 160.28
• Volume: 201.75
• Hydrophobic surface: 122.502
• Hydrophilic surface: 297.907

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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