PUBCHEM-ZINC02019674

MMsINC code: MMs02855273

• Type: Neutral
• Formula: C₄H₈O₄
• SMILES: O(CC(O)=O)CCO
• InChI: InChI=1/C4H8O4/c5-1-2-8-3-4(6)7/h5H,1-3H2,(H,6,7)

Potential Energy
Epot(MMFF94)=24.6651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.104 g/mol
• logS: 0.47352
• SlogP: -0.9201
• Reactive groups: 0

Topological Properties

• Globularity: 0.065433
• Sterimol/B1: 2.47907
• Sterimol/B2: 2.90199
• Sterimol/B3: 3.12677
• Sterimol/B4: 3.25633
• Sterimol/L: 10.4027

Surface and Volume Properties

• Accessible surface: 300.805
• Positive charged surface: 222.162
• Negative charged surface: 78.6431
• Volume: 107.125
• Hydrophobic surface: 136.582
• Hydrophilic surface: 164.223

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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