PUBCHEM-ZINC05178374

MMsINC code: MMs03220808

• Type: Neutral
• Formula: C₄H₆O₄
• SMILES: OC(O)\C=C/C(O)=O
• InChI: InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-3,5-6H,(H,7,8)/b2-1+

Potential Energy
Epot(MMFF94)=-20.5599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.088 g/mol
• logS: 0.43215
• SlogP: -1.0621
• Reactive groups: 0

Topological Properties

• Globularity: 0.0729933
• Sterimol/B1: 2.7578
• Sterimol/B2: 2.78372
• Sterimol/B3: 2.9883
• Sterimol/B4: 3.23077
• Sterimol/L: 9.98296

Surface and Volume Properties

• Accessible surface: 284.794
• Positive charged surface: 161.522
• Negative charged surface: 123.272
• Volume: 99.5
• Hydrophobic surface: 61.7301
• Hydrophilic surface: 223.0639

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