NCID-ZINC01610334

MMsINC code: MMs02261167

• 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)=16.6058 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: 0.165781
• Sterimol/B1: 2.53035
• Sterimol/B2: 2.95583
• Sterimol/B3: 3.44289
• Sterimol/B4: 5.46093
• Sterimol/L: 9.16753

Surface and Volume Properties

• Accessible surface: 303.803
• Positive charged surface: 175.794
• Negative charged surface: 128.009
• Volume: 124.5
• Hydrophobic surface: 182.961
• Hydrophilic surface: 120.842

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