NCID-ZINC04403707

MMsINC code: MMs02384867

• 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)=45.2572 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: 0.0647883
• Sterimol/B1: 2.55793
• Sterimol/B2: 3.32498
• Sterimol/B3: 3.7057
• Sterimol/B4: 3.89614
• Sterimol/L: 14.4869

Surface and Volume Properties

• Accessible surface: 413.006
• Positive charged surface: 250.941
• Negative charged surface: 162.065
• Volume: 200.125
• Hydrophobic surface: 133.22
• Hydrophilic surface: 279.786

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