NCID-ZINC04975461

MMsINC code: MMs02423238

• Type: Neutral
• Formula: C₅H₁₀O₃
• SMILES: OC(CC(O)=O)CC
• InChI: InChI=1/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=1.08124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.132 g/mol
• logS: 0.20526
• SlogP: 0.232
• Reactive groups: 0

Topological Properties

• Globularity: 0.124939
• Sterimol/B1: 2.55641
• Sterimol/B2: 3.02131
• Sterimol/B3: 3.19999
• Sterimol/B4: 3.20577
• Sterimol/L: 10.6325

Surface and Volume Properties

• Accessible surface: 297.344
• Positive charged surface: 201.995
• Negative charged surface: 95.3489
• Volume: 116.875
• Hydrophobic surface: 141.317
• Hydrophilic surface: 156.027

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