PUBCHEM-ZINC02028511

MMsINC code: MMs02858188

• Type: Neutral
• Formula: C₅H₁₀O₄
• SMILES: OC(CC(O)=O)CCO
• InChI: InChI=1/C5H10O4/c6-2-1-4(7)3-5(8)9/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=3.2511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.131 g/mol
• logS: 0.73501
• SlogP: -0.7956
• Reactive groups: 0

Topological Properties

• Globularity: 0.0996616
• Sterimol/B1: 2.47025
• Sterimol/B2: 2.73297
• Sterimol/B3: 2.99642
• Sterimol/B4: 3.7749
• Sterimol/L: 11.5624

Surface and Volume Properties

• Accessible surface: 313.389
• Positive charged surface: 219.331
• Negative charged surface: 94.058
• Volume: 123
• Hydrophobic surface: 127.574
• Hydrophilic surface: 185.815

Pharmacophoric Properties

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