PUBCHEM-ZINC05854995

MMsINC code: MMs03419105

• Type: Tautomer
• Formula: C₆H₈O₃
• SMILES: O=C(\C(=C(\O)/C)\C=O)C
• InChI: InChI=1/C6H8O3/c1-4(8)6(3-7)5(2)9/h3,8H,1-2H3/b6-4-

Potential Energy
Epot(MMFF94)=24.6371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.127 g/mol
• logS: -0.15865
• SlogP: 0.6063
• Reactive groups: 1

Topological Properties

• Globularity: 0.0473122
• Sterimol/B1: 2.48816
• Sterimol/B2: 2.52894
• Sterimol/B3: 3.7038
• Sterimol/B4: 3.88519
• Sterimol/L: 9.63832

Surface and Volume Properties

• Accessible surface: 291.029
• Positive charged surface: 170.835
• Negative charged surface: 120.194
• Volume: 119.625
• Hydrophobic surface: 172.356
• Hydrophilic surface: 118.673

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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