NCID-ZINC04879749

MMsINC code: MMs02412017

• Type: Tautomer
• Formula: C₈H₁₀O₂
• SMILES: O=C/1C2CC(CC2)\C\1=C\O
• InChI: InChI=1/C8H10O2/c9-4-7-5-1-2-6(3-5)8(7)10/h4-6,9H,1-3H2/b7-4+/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=37.2157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.166 g/mol
• logS: -0.54198
• SlogP: 1.4273
• Reactive groups: 1

Topological Properties

• Globularity: 0.313093
• Sterimol/B1: 2.39979
• Sterimol/B2: 2.67781
• Sterimol/B3: 4.43535
• Sterimol/B4: 5.56603
• Sterimol/L: 9.4859

Surface and Volume Properties

• Accessible surface: 314.06
• Positive charged surface: 202.601
• Negative charged surface: 111.459
• Volume: 135.625
• Hydrophobic surface: 224.332
• Hydrophilic surface: 89.728

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