PUBCHEM-ZINC05997897

MMsINC code: MMs03481924

• Type: Ionized
• Formula: C₆H₉O₅-
• SMILES: O(C(=O)CCC(=O)[O-])COC
• InChI: InChI=1/C6H10O5/c1-10-4-11-6(9)3-2-5(7)8/h2-4H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-0.332601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.133 g/mol
• logS: 0.13302
• SlogP: -1.3364
• Reactive groups: 1

Topological Properties

• Globularity: 0.0762812
• Sterimol/B1: 2.22629
• Sterimol/B2: 2.57205
• Sterimol/B3: 3.32281
• Sterimol/B4: 4.48777
• Sterimol/L: 12.1166

Surface and Volume Properties

• Accessible surface: 349.109
• Positive charged surface: 229.63
• Negative charged surface: 119.479
• Volume: 141.25
• Hydrophobic surface: 187.09
• Hydrophilic surface: 162.019

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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