PUBCHEM-ZINC05275418

MMsINC code: MMs03229916

• Type: Neutral
• Formula: C₈H₁₂O₂
• SMILES: O=C1CC(=O)C(CC1C)C
• InChI: InChI=1/C8H12O2/c1-5-3-6(2)8(10)4-7(5)9/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=16.3956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.182 g/mol
• logS: -0.65315
• SlogP: 1.1906
• Reactive groups: 0

Topological Properties

• Globularity: 0.28248
• Sterimol/B1: 2.95912
• Sterimol/B2: 3.33379
• Sterimol/B3: 3.3464
• Sterimol/B4: 4.65806
• Sterimol/L: 8.83008

Surface and Volume Properties

• Accessible surface: 315.395
• Positive charged surface: 198.502
• Negative charged surface: 116.893
• Volume: 142.875
• Hydrophobic surface: 201.238
• Hydrophilic surface: 114.157

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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