NCID-ZINC01664141

MMsINC code: MMs02300465

• Type: Neutral
• Formula: C₇H₁₀O₂
• SMILES: OC(=O)C1C2CC1CC2
• InChI: InChI=1/C7H10O2/c8-7(9)6-4-1-2-5(6)3-4/h4-6H,1-3H2,(H,8,9)/t4-,5+,6+

Potential Energy
Epot(MMFF94)=37.8098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.155 g/mol
• logS: -1.33886
• SlogP: 1.1171
• Reactive groups: 0

Topological Properties

• Globularity: 0.266807
• Sterimol/B1: 2.36686
• Sterimol/B2: 3.01303
• Sterimol/B3: 3.36609
• Sterimol/B4: 4.31969
• Sterimol/L: 9.26638

Surface and Volume Properties

• Accessible surface: 297.437
• Positive charged surface: 122.852
• Negative charged surface: 67.6366
• Volume: 125.375
• Hydrophobic surface: 208.945
• Hydrophilic surface: 88.492

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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