NCID-ZINC01719135

MMsINC code: MMs02344331

• Type: Neutral
• Formula: C₇H₁₀O₂
• SMILES: OC(=O)C1C2C1CCC2
• InChI: InChI=1/C7H10O2/c8-7(9)6-4-2-1-3-5(4)6/h4-6H,1-3H2,(H,8,9)/t4-,5+,6-

Potential Energy
Epot(MMFF94)=26.138 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: 0.473311
• Sterimol/B1: 2.39274
• Sterimol/B2: 3.16016
• Sterimol/B3: 3.9145
• Sterimol/B4: 4.58288
• Sterimol/L: 8.48247

Surface and Volume Properties

• Accessible surface: 295.866
• Positive charged surface: 202.806
• Negative charged surface: 93.0607
• Volume: 126.25
• Hydrophobic surface: 211.499
• Hydrophilic surface: 84.367

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