PUBCHEM-ZINC04521632

MMsINC code: MMs03127869

• Type: Ionized
• Formula: C₉H₁₅O₉-
• SMILES: O1C(C(O)C(O)CO)C(O)C(O)CC1(O)C(=O)[O-]
• InChI: InChI=1/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=77.4279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.21 g/mol
• logS: 0.8192
• SlogP: -5.3503
• Reactive groups: 0

Topological Properties

• Globularity: 0.140186
• Sterimol/B1: 2.96557
• Sterimol/B2: 4.36559
• Sterimol/B3: 4.79646
• Sterimol/B4: 4.88373
• Sterimol/L: 12.5961

Surface and Volume Properties

• Accessible surface: 429.074
• Positive charged surface: 266.034
• Negative charged surface: 163.04
• Volume: 212.5
• Hydrophobic surface: 124.724
• Hydrophilic surface: 304.35

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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