PUBCHEM-ZINC04552332

MMsINC code: MMs03133321

• Type: Tautomer
• Formula: C₇H₁₂O₂
• SMILES: O=C(CC(=O)C)CCC
• InChI: InChI=1/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3

Potential Energy
Epot(MMFF94)=17.2978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -0.86687
• SlogP: 1.3347
• Reactive groups: 1

Topological Properties

• Globularity: 0.0457474
• Sterimol/B1: 2.37483
• Sterimol/B2: 2.37627
• Sterimol/B3: 2.45748
• Sterimol/B4: 3.58055
• Sterimol/L: 11.9738

Surface and Volume Properties

• Accessible surface: 336.898
• Positive charged surface: 233.743
• Negative charged surface: 103.154
• Volume: 138.5
• Hydrophobic surface: 252.075
• Hydrophilic surface: 84.823

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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