NCID-ZINC01605881

MMsINC code: MMs02258012

• Type: Neutral
• Formula: C₄H₄O₄
• SMILES: OC(=O)C(C(O)=O)=C
• InChI: InChI=1/C4H4O4/c1-2(3(5)6)4(7)8/h1H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=4.05237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.072 g/mol
• logS: -0.08804
• SlogP: -0.2882
• Reactive groups: 0

Topological Properties

• Globularity: 4.56069e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09703
• Sterimol/B3: 4.06701
• Sterimol/B4: 4.08553
• Sterimol/L: 7.31764

Surface and Volume Properties

• Accessible surface: 261.217
• Positive charged surface: 137.785
• Negative charged surface: 123.432
• Volume: 95
• Hydrophobic surface: 36.7488
• Hydrophilic surface: 224.4682

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