ACROSORGANICS-ZINC00153565

MMsINC code: MMs00004743

• Type: Neutral
• Formula: C₈H₁₂O₂
• SMILES: O=C1CC(CC(=O)C1)CC
• InChI: InChI=1/C8H12O2/c1-2-6-3-7(9)5-8(10)4-6/h6H,2-5H2,1H3

Potential Energy
Epot(MMFF94)=11.8537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.182 g/mol
• logS: -1.28005
• SlogP: 1.3347
• Reactive groups: 0

Topological Properties

• Globularity: 0.140815
• Sterimol/B1: 2.57483
• Sterimol/B2: 3.19086
• Sterimol/B3: 3.8211
• Sterimol/B4: 4.17269
• Sterimol/L: 10.1679

Surface and Volume Properties

• Accessible surface: 321.907
• Positive charged surface: 202.998
• Negative charged surface: 118.909
• Volume: 145
• Hydrophobic surface: 210.574
• Hydrophilic surface: 111.333

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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