PUBCHEM-ZINC00401417

MMsINC code: MMs02675790

• 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+

Potential Energy
Epot(MMFF94)=12.4726 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: 0.156297
• Sterimol/B1: 2.5195
• Sterimol/B2: 2.57454
• Sterimol/B3: 3.091
• Sterimol/B4: 5.34757
• Sterimol/L: 9.75052

Surface and Volume Properties

• Accessible surface: 320.582
• Positive charged surface: 209.831
• Negative charged surface: 110.751
• Volume: 144.125
• Hydrophobic surface: 209.558
• Hydrophilic surface: 111.024

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