SIAL-ZINC04582781

MMsINC code: MMs03924456

• Type: Neutral
• Formula: C₆H₈O₃
• SMILES: OC(=O)\C=C(/C(=O)C)\C
• InChI: InChI=1/C6H8O3/c1-4(5(2)7)3-6(8)9/h3H,1-2H3,(H,8,9)/b4-3+

Potential Energy
Epot(MMFF94)=21.7973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.127 g/mol
• logS: -0.44786
• SlogP: 0.6063
• Reactive groups: 1

Topological Properties

• Globularity: 0.0394941
• Sterimol/B1: 1.969
• Sterimol/B2: 2.242
• Sterimol/B3: 2.50651
• Sterimol/B4: 5.19971
• Sterimol/L: 10.3819

Surface and Volume Properties

• Accessible surface: 297.894
• Positive charged surface: 164.131
• Negative charged surface: 133.763
• Volume: 121
• Hydrophobic surface: 166.473
• Hydrophilic surface: 131.421

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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