PUBCHEM-ZINC05158196

MMsINC code: MMs03214498

• Type: Ionized
• Formula: C₁₀H₁₁O₆-
• SMILES: O(C(=O)C(C)=C)CCOC(=O)\C=C\C(=O)[O-]
• InChI: InChI=1/C10H12O6/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h3-4H,1,5-6H2,2H3,(H,11,12)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=14.5744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 227.192 g/mol
• logS: -1.68217
• SlogP: -1.045
• Reactive groups: 0

Topological Properties

• Globularity: 0.0515722
• Sterimol/B1: 2.29964
• Sterimol/B2: 2.42913
• Sterimol/B3: 3.98257
• Sterimol/B4: 5.72484
• Sterimol/L: 15.8833

Surface and Volume Properties

• Accessible surface: 472.508
• Positive charged surface: 249.719
• Negative charged surface: 222.789
• Volume: 206
• Hydrophobic surface: 239.302
• Hydrophilic surface: 233.206

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