NCID-ZINC01695855

MMsINC code: MMs02326701

• 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)=19.1242 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: 0.254086
• Sterimol/B1: 2.65962
• Sterimol/B2: 2.85904
• Sterimol/B3: 3.48029
• Sterimol/B4: 3.62754
• Sterimol/L: 8.78066

Surface and Volume Properties

• Accessible surface: 277.94
• Positive charged surface: 179.185
• Negative charged surface: 98.755
• Volume: 104.75
• Hydrophobic surface: 84.365
• Hydrophilic surface: 193.575

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