APOLLO-ZINC02525592

MMsINC code: MMs00052686

• Type: Neutral
• Formula: C₇H₁₀O₂
• SMILES: OC(=O)C1CC12CCC2
• InChI: InChI=1/C7H10O2/c8-6(9)5-4-7(5)2-1-3-7/h5H,1-4H2,(H,8,9)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=24.6038 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.155 g/mol
• logS: -1.33886
• SlogP: 1.2612
• Reactive groups: 0

Topological Properties

• Globularity: 0.236277
• Sterimol/B1: 2.26039
• Sterimol/B2: 2.71975
• Sterimol/B3: 3.62399
• Sterimol/B4: 4.90884
• Sterimol/L: 9.67103

Surface and Volume Properties

• Accessible surface: 308.746
• Positive charged surface: 123.557
• Negative charged surface: 66.6291
• Volume: 129.75
• Hydrophobic surface: 201.138
• Hydrophilic surface: 107.608

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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