PUBCHEM-ZINC04760035

MMsINC code: MMs03166915

• Type: Ionized
• Formula: C₄H₃O₃-
• SMILES: O=C([O-])\C=C/C=O
• InChI: InChI=1/C4H4O3/c5-3-1-2-4(6)7/h1-3H,(H,6,7)/p-1/b2-1+

Potential Energy
Epot(MMFF94)=-0.0981657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.065 g/mol
• logS: -0.3852
• SlogP: -1.5086
• Reactive groups: 1

Topological Properties

• Globularity: 3.34149e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09731
• Sterimol/B3: 2.7515
• Sterimol/B4: 3.39974
• Sterimol/L: 9.25814

Surface and Volume Properties

• Accessible surface: 247.342
• Positive charged surface: 106.442
• Negative charged surface: 140.9
• Volume: 87
• Hydrophobic surface: 66.6751
• Hydrophilic surface: 180.6669

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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