PUBCHEM-ZINC04760035

MMsINC code: MMs03166914

• Type: Neutral
• Formula: C₄H₄O₃
• SMILES: OC(=O)\C=C/C=O
• InChI: InChI=1/C4H4O3/c5-3-1-2-4(6)7/h1-3H,(H,6,7)/b2-1+

Potential Energy
Epot(MMFF94)=-2.27412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.073 g/mol
• logS: -0.12475
• SlogP: -0.1739
• Reactive groups: 1

Topological Properties

• Globularity: 2.17099e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09733
• Sterimol/B3: 2.71363
• Sterimol/B4: 3.36873
• Sterimol/L: 9.7519

Surface and Volume Properties

• Accessible surface: 254.578
• Positive charged surface: 131.347
• Negative charged surface: 123.231
• Volume: 86.875
• Hydrophobic surface: 83.5587
• Hydrophilic surface: 171.0193

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