ACROSORGANICS-ZINC03860287

MMsINC code: MMs00015331

• Type: Neutral
• Formula: C₅H₆O₄
• SMILES: OC(=O)\C(=C\C(O)=O)\C
• InChI: InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

Potential Energy
Epot(MMFF94)=3.07309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.099 g/mol
• logS: -0.10499
• SlogP: 0.1019
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964474
• Sterimol/B1: 2.57047
• Sterimol/B2: 2.63232
• Sterimol/B3: 3.07249
• Sterimol/B4: 5.20807
• Sterimol/L: 9.25377

Surface and Volume Properties

• Accessible surface: 294.498
• Positive charged surface: 160.354
• Negative charged surface: 134.143
• Volume: 111.875
• Hydrophobic surface: 117.936
• Hydrophilic surface: 176.562

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