ASINEX-ZINC02480843

MMsINC code: MMs00272778

• Type: Neutral
• Formula: C₈H₁₀O₄
• SMILES: O(C(=O)CCCC(O)=O)CC#C
• InChI: InChI=1/C8H10O4/c1-2-6-12-8(11)5-3-4-7(9)10/h1H,3-6H2,(H,9,10)

Potential Energy
Epot(MMFF94)=-0.252697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.164 g/mol
• logS: -0.87881
• SlogP: 0.417708
• Reactive groups: 1

Topological Properties

• Globularity: 0.0247123
• Sterimol/B1: 2.077
• Sterimol/B2: 2.37518
• Sterimol/B3: 2.37546
• Sterimol/B4: 3.94223
• Sterimol/L: 15.2416

Surface and Volume Properties

• Accessible surface: 396.183
• Positive charged surface: 217.833
• Negative charged surface: 178.35
• Volume: 163.375
• Hydrophobic surface: 225.643
• Hydrophilic surface: 170.54

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