PUBCHEM-ZINC05834376

MMsINC code: MMs03407171

• Type: Neutral
• Formula: C₆H₈O₄
• SMILES: OC1CC(=O)C(O)=CC1O
• InChI: InChI=1/C6H8O4/c7-3-1-4(8)6(10)2-5(3)9/h1,3,5,7-9H,2H2/t3-,5+/m1/s1

Potential Energy
Epot(MMFF94)=24.8402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: 0.27253
• SlogP: -0.8771
• Reactive groups: 1

Topological Properties

• Globularity: 0.247781
• Sterimol/B1: 2.55036
• Sterimol/B2: 3.1211
• Sterimol/B3: 3.33238
• Sterimol/B4: 5.32602
• Sterimol/L: 8.53233

Surface and Volume Properties

• Accessible surface: 298.43
• Positive charged surface: 188.795
• Negative charged surface: 109.635
• Volume: 121.875
• Hydrophobic surface: 107.553
• Hydrophilic surface: 190.877

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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