DSC-ZINC04352628

MMsINC code: MMs01221845

• 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)=59.1716 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: 0.174899
• Sterimol/B1: 2.63311
• Sterimol/B2: 4.07516
• Sterimol/B3: 4.36694
• Sterimol/B4: 4.96952
• Sterimol/L: 11.5967

Surface and Volume Properties

• Accessible surface: 402.406
• Positive charged surface: 238.512
• Negative charged surface: 163.894
• Volume: 207.875
• Hydrophobic surface: 157.071
• Hydrophilic surface: 245.335

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