NCID-ZINC01695857

MMsINC code: MMs02326705

• Type: Neutral
• Formula: C₄H₈O₄
• SMILES: OC(C(O)C)C(O)=O
• InChI: InChI=1/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1

Potential Energy
Epot(MMFF94)=22.9724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.104 g/mol
• logS: 0.49149
• SlogP: -1.1873
• Reactive groups: 0

Topological Properties

• Globularity: 0.154326
• Sterimol/B1: 2.90266
• Sterimol/B2: 2.9759
• Sterimol/B3: 3.65085
• Sterimol/B4: 3.6653
• Sterimol/L: 8.71864

Surface and Volume Properties

• Accessible surface: 277.126
• Positive charged surface: 180.804
• Negative charged surface: 96.3219
• Volume: 104.875
• Hydrophobic surface: 82.5716
• Hydrophilic surface: 194.5544

Pharmacophoric Properties

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