ACROSORGANICS-ZINC03860287

MMsINC code: MMs00015332

• Type: Tautomer
• 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)=3.78281 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: 0.0264873
• Sterimol/B1: 1.969
• Sterimol/B2: 2.12567
• Sterimol/B3: 2.49254
• Sterimol/B4: 5.12435
• Sterimol/L: 10.3034

Surface and Volume Properties

• Accessible surface: 284.594
• Positive charged surface: 159.02
• Negative charged surface: 125.574
• Volume: 110.25
• Hydrophobic surface: 98.5967
• Hydrophilic surface: 185.9973

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