PUBCHEM-ZINC06360550

MMsINC code: MMs03686251

• Type: Ionized
• Formula: C₆H₈O₇-2
• SMILES: O1C(O)(CO)C([O-])C(O)C1C(=O)[O-]
• InChI: InChI=1/C6H9O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-8,12H,1H2,(H,10,11)/q-1/p-1/t2-,3-,4-,6+/m1/s1

Potential Energy
Epot(MMFF94)=78.2479 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.123 g/mol
• logS: 0.54437
• SlogP: -4.024
• Reactive groups: 0

Topological Properties

• Globularity: 0.259737
• Sterimol/B1: 2.64063
• Sterimol/B2: 3.80672
• Sterimol/B3: 4.10181
• Sterimol/B4: 4.77651
• Sterimol/L: 9.9019

Surface and Volume Properties

• Accessible surface: 330.515
• Positive charged surface: 169.346
• Negative charged surface: 161.17
• Volume: 144.75
• Hydrophobic surface: 103.773
• Hydrophilic surface: 226.742

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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