PUBCHEM-ZINC04530935

MMsINC code: MMs03129744

• Type: Tautomer
• Formula: C₉H₁₄O₂
• SMILES: OC1=C(C)C(=O)C(CC1C)C
• InChI: InChI=1/C9H14O2/c1-5-4-6(2)9(11)7(3)8(5)10/h5-6,10H,4H2,1-3H3/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=24.9822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.209 g/mol
• logS: -0.63673
• SlogP: 2.0634
• Reactive groups: 1

Topological Properties

• Globularity: 0.128747
• Sterimol/B1: 2.33411
• Sterimol/B2: 2.57581
• Sterimol/B3: 3.20305
• Sterimol/B4: 7.23659
• Sterimol/L: 9.55453

Surface and Volume Properties

• Accessible surface: 345.154
• Positive charged surface: 232.389
• Negative charged surface: 112.764
• Volume: 160.5
• Hydrophobic surface: 244.852
• Hydrophilic surface: 100.302

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1