PUBCHEM-ZINC06021241

MMsINC code: MMs03496444

• Type: Neutral
• Formula: C₃H₄O₄
• SMILES: OC(=O)CC(O)=O
• InChI: InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

Potential Energy
Epot(MMFF94)=-4.50548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.061 g/mol
• logS: 0.53586
• SlogP: -0.4543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0415567
• Sterimol/B1: 2.11523
• Sterimol/B2: 2.37472
• Sterimol/B3: 2.37539
• Sterimol/B4: 3.81873
• Sterimol/L: 9.03139

Surface and Volume Properties

• Accessible surface: 241.262
• Positive charged surface: 139.568
• Negative charged surface: 101.694
• Volume: 81.5
• Hydrophobic surface: 48.9186
• Hydrophilic surface: 192.3434

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