NCID-ZINC04879746

MMsINC code: MMs02412012

• Type: Neutral
• Formula: C₈H₁₀O₂
• SMILES: O=C1C2CC(CC2)C1C=O
• InChI: InChI=1/C8H10O2/c9-4-7-5-1-2-6(3-5)8(7)10/h4-7H,1-3H2/t5-,6+,7+/m1/s1

Potential Energy
Epot(MMFF94)=28.7541 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.166 g/mol
• logS: -0.76017
• SlogP: 0.8005
• Reactive groups: 1

Topological Properties

• Globularity: 0.424993
• Sterimol/B1: 2.0969
• Sterimol/B2: 2.94531
• Sterimol/B3: 3.82473
• Sterimol/B4: 4.98985
• Sterimol/L: 9.38122

Surface and Volume Properties

• Accessible surface: 306.333
• Positive charged surface: 191.871
• Negative charged surface: 114.462
• Volume: 134.25
• Hydrophobic surface: 206.94
• Hydrophilic surface: 99.393

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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