DSC-ZINC04352627

MMsINC code: MMs01221842

• Type: Neutral
• Formula: C₉H₁₆O₉
• 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)/t3-,4+,5+,6-,7+,9-/m0/s1

Potential Energy
Epot(MMFF94)=87.1336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.218 g/mol
• logS: 1.07965
• SlogP: -4.0156
• Reactive groups: 0

Topological Properties

• Globularity: 0.112849
• Sterimol/B1: 2.72797
• Sterimol/B2: 3.69867
• Sterimol/B3: 4.86286
• Sterimol/B4: 5.00751
• Sterimol/L: 12.1465

Surface and Volume Properties

• Accessible surface: 445.003
• Positive charged surface: 311.645
• Negative charged surface: 133.359
• Volume: 214.5
• Hydrophobic surface: 127.868
• Hydrophilic surface: 317.135

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• 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