PUBCHEM-ZINC02140865

MMsINC code: MMs02875964

• Type: Neutral
• Formula: C₈H₁₀O₃
• SMILES: O=C1CCCC(=O)C1C(=O)C
• InChI: InChI=1/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h8H,2-4H2,1H3

Potential Energy
Epot(MMFF94)=3.19289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.165 g/mol
• logS: -0.46288
• SlogP: 0.5137
• Reactive groups: 0

Topological Properties

• Globularity: 0.22344
• Sterimol/B1: 2.86074
• Sterimol/B2: 3.61573
• Sterimol/B3: 3.76316
• Sterimol/B4: 4.06983
• Sterimol/L: 9.57749

Surface and Volume Properties

• Accessible surface: 324.999
• Positive charged surface: 186.749
• Negative charged surface: 138.251
• Volume: 144.75
• Hydrophobic surface: 219.606
• Hydrophilic surface: 105.393

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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