ACROSORGANICS-ZINC04291210

MMsINC code: MMs00018218

• Type: Neutral
• Formula: C₄H₄O₅
• SMILES: O1C(C(O)=O)C1C(O)=O
• InChI: InChI=1/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+

Potential Energy
Epot(MMFF94)=1.7101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.071 g/mol
• logS: 0.1263
• SlogP: -1.077
• Reactive groups: 1

Topological Properties

• Globularity: 0.223897
• Sterimol/B1: 2.23164
• Sterimol/B2: 2.43306
• Sterimol/B3: 3.14304
• Sterimol/B4: 4.50157
• Sterimol/L: 7.75174

Surface and Volume Properties

• Accessible surface: 270.778
• Positive charged surface: 151.944
• Negative charged surface: 118.834
• Volume: 98.75
• Hydrophobic surface: 66.6143
• Hydrophilic surface: 204.1637

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1