PUBCHEM-ZINC05114240

MMsINC code: MMs03202333

• 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)=40.0566 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: 0.233128
• Sterimol/B1: 2.06986
• Sterimol/B2: 3.62343
• Sterimol/B3: 3.62488
• Sterimol/B4: 4.50279
• Sterimol/L: 9.76338

Surface and Volume Properties

• Accessible surface: 320.724
• Positive charged surface: 201.633
• Negative charged surface: 119.091
• Volume: 137.25
• Hydrophobic surface: 199.794
• Hydrophilic surface: 120.93

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