CHEMDIV-ZINC03092580

MMsINC code: MMs00909683

• Type: Neutral
• Formula: C₇H₈O₄
• SMILES: O(C(=O)CCC(O)=O)CC#C
• InChI: InChI=1/C7H8O4/c1-2-5-11-7(10)4-3-6(8)9/h1H,3-5H2,(H,8,9)

Potential Energy
Epot(MMFF94)=-4.5752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.137 g/mol
• logS: -0.67704
• SlogP: 0.027608
• Reactive groups: 1

Topological Properties

• Globularity: 0.0255572
• Sterimol/B1: 2.37444
• Sterimol/B2: 2.37567
• Sterimol/B3: 2.48833
• Sterimol/B4: 4.16191
• Sterimol/L: 13.9393

Surface and Volume Properties

• Accessible surface: 367.4
• Positive charged surface: 190.918
• Negative charged surface: 176.482
• Volume: 145.125
• Hydrophobic surface: 197.796
• Hydrophilic surface: 169.604

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