PUBCHEM-ZINC01529617

MMsINC code: MMs02812955

• Type: Neutral
• Formula: C₅H₈O₃
• SMILES: OC(=O)CCCC=O
• InChI: InChI=1/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-1.51258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: 0.41546
• SlogP: 0.4402
• Reactive groups: 1

Topological Properties

• Globularity: 0.0774494
• Sterimol/B1: 2.54531
• Sterimol/B2: 2.5468
• Sterimol/B3: 2.89158
• Sterimol/B4: 3.10429
• Sterimol/L: 10.8422

Surface and Volume Properties

• Accessible surface: 292.112
• Positive charged surface: 188.636
• Negative charged surface: 103.477
• Volume: 110.125
• Hydrophobic surface: 129.183
• Hydrophilic surface: 162.929

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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