PUBCHEM-ZINC05132614

MMsINC code: MMs03207567

• Type: Neutral
• Formula: C₆H₈O₄
• SMILES: OC(=O)C\C(=C\C)\C(O)=O
• InChI: InChI=1/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2-

Potential Energy
Epot(MMFF94)=10.8361 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -0.30036
• SlogP: 0.492
• Reactive groups: 0

Topological Properties

• Globularity: 0.139569
• Sterimol/B1: 2.7411
• Sterimol/B2: 3.00409
• Sterimol/B3: 3.15083
• Sterimol/B4: 5.34841
• Sterimol/L: 9.7642

Surface and Volume Properties

• Accessible surface: 315.866
• Positive charged surface: 198.805
• Negative charged surface: 117.061
• Volume: 130.5
• Hydrophobic surface: 131.965
• Hydrophilic surface: 183.901

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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