PUBCHEM-ZINC05112595

MMsINC code: MMs03201025

• Type: Neutral
• Formula: C₆H₆O₅
• SMILES: OC(=O)C(=O)\C=C/C=C(O)O
• InChI: InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,8-9H,(H,10,11)/b2-1+

Potential Energy
Epot(MMFF94)=28.1317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.109 g/mol
• logS: -0.26794
• SlogP: 0.1537
• Reactive groups: 1

Topological Properties

• Globularity: 1.16836e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0976
• Sterimol/B3: 3.23181
• Sterimol/B4: 3.38449
• Sterimol/L: 12.6533

Surface and Volume Properties

• Accessible surface: 331.823
• Positive charged surface: 171.451
• Negative charged surface: 160.372
• Volume: 132.125
• Hydrophobic surface: 99.0374
• Hydrophilic surface: 232.7856

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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