PUBCHEM-ZINC05839699

MMsINC code: MMs03410044

• Type: Neutral
• Formula: C₆H₈O₄
• SMILES: OC(=O)C1(CCC1)C(O)=O
• InChI: InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=3.87863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -0.28086
• SlogP: 0.3259
• Reactive groups: 0

Topological Properties

• Globularity: 0.333141
• Sterimol/B1: 3.10582
• Sterimol/B2: 3.59574
• Sterimol/B3: 3.84011
• Sterimol/B4: 3.96949
• Sterimol/L: 8.66045

Surface and Volume Properties

• Accessible surface: 301.302
• Positive charged surface: 84.6976
• Negative charged surface: 80.5632
• Volume: 124
• Hydrophobic surface: 136.041
• Hydrophilic surface: 165.261

Pharmacophoric Properties

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