PUBCHEM-ZINC05114240

MMsINC code: MMs03202331

• Type: Tautomer
• Formula: C₇H₁₂O₂
• SMILES: O=C(\C=C\O)C(C)(C)C
• InChI: InChI=1/C7H12O2/c1-7(2,3)6(9)4-5-8/h4-5,8H,1-3H3/b5-4+

Potential Energy
Epot(MMFF94)=28.6109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -0.41566
• SlogP: 1.6733
• Reactive groups: 1

Topological Properties

• Globularity: 0.214449
• Sterimol/B1: 2.42873
• Sterimol/B2: 3.6237
• Sterimol/B3: 3.62462
• Sterimol/B4: 4.27164
• Sterimol/L: 10.5303

Surface and Volume Properties

• Accessible surface: 324.993
• Positive charged surface: 194.261
• Negative charged surface: 130.731
• Volume: 137.25
• Hydrophobic surface: 190.892
• Hydrophilic surface: 134.101

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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