PUBCHEM-ZINC03875875

MMsINC code: MMs03083139

• Type: Neutral
• Formula: C₄H₄O₆
• SMILES: OC(O)C(=O)C(=O)C(O)=O
• InChI: InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h3,7-8H,(H,9,10)

Potential Energy
Epot(MMFF94)=27.1308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.07 g/mol
• logS: 0.27527
• SlogP: -2.4801
• Reactive groups: 1

Topological Properties

• Globularity: 0.053923
• Sterimol/B1: 2.52424
• Sterimol/B2: 2.78471
• Sterimol/B3: 2.9177
• Sterimol/B4: 3.80509
• Sterimol/L: 10.3641

Surface and Volume Properties

• Accessible surface: 284.082
• Positive charged surface: 151.485
• Negative charged surface: 132.597
• Volume: 107.5
• Hydrophobic surface: 20.8075
• Hydrophilic surface: 263.2745

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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