ACROSORGANICS-ZINC04262545

MMsINC code: MMs00017626

• Type: Tautomer
• Formula: C₇H₁₂O₂
• SMILES: O=C(\C(=C(\O)/C)\CC)C
• InChI: InChI=1/C7H12O2/c1-4-7(5(2)8)6(3)9/h8H,4H2,1-3H3/b7-5-

Potential Energy
Epot(MMFF94)=41.8016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -0.64868
• SlogP: 1.8174
• Reactive groups: 1

Topological Properties

• Globularity: 0.139257
• Sterimol/B1: 2.10514
• Sterimol/B2: 2.50042
• Sterimol/B3: 3.32174
• Sterimol/B4: 6.07336
• Sterimol/L: 9.07811

Surface and Volume Properties

• Accessible surface: 318.688
• Positive charged surface: 197.811
• Negative charged surface: 120.877
• Volume: 137.375
• Hydrophobic surface: 220.27
• Hydrophilic surface: 98.418

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