AURORAFEINCHEMIE-ZINC06744718

MMsINC code: MMs00480897

• Type: Neutral
• Formula: C₉H₁₂O₂
• SMILES: OC(=O)\C=C\C#CC(C)(C)C
• InChI: InChI=1/C9H12O2/c1-9(2,3)7-5-4-6-8(10)11/h4,6H,1-3H3,(H,10,11)/b6-4+

Potential Energy
Epot(MMFF94)=5.40919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.193 g/mol
• logS: -2.88691
• SlogP: 1.67671
• Reactive groups: 0

Topological Properties

• Globularity: 0.0922036
• Sterimol/B1: 2.06042
• Sterimol/B2: 3.62347
• Sterimol/B3: 3.62484
• Sterimol/B4: 4.54323
• Sterimol/L: 12.7413

Surface and Volume Properties

• Accessible surface: 388.943
• Positive charged surface: 230.637
• Negative charged surface: 158.305
• Volume: 165
• Hydrophobic surface: 228.607
• Hydrophilic surface: 160.336

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