MAYBRIDGE-ZINC00895486

MMsINC code: MMs02147686

• Type: Neutral
• Formula: C₄H₈O₃
• SMILES: OC(CC(O)=O)C
• InChI: InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=-0.51527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.105 g/mol
• logS: 0.40703
• SlogP: -0.1581
• Reactive groups: 0

Topological Properties

• Globularity: 0.109409
• Sterimol/B1: 2.52282
• Sterimol/B2: 2.65611
• Sterimol/B3: 2.77752
• Sterimol/B4: 3.83765
• Sterimol/L: 9.38366

Surface and Volume Properties

• Accessible surface: 271.863
• Positive charged surface: 183.623
• Negative charged surface: 88.2396
• Volume: 97.5
• Hydrophobic surface: 110.442
• Hydrophilic surface: 161.421

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1