NCID-ZINC01602497

MMsINC code: MMs02255337

• Type: Neutral
• Formula: C₇H₁₂O₂
• SMILES: OC(=O)C1CCCC1C
• InChI: InChI=1/C7H12O2/c1-5-3-2-4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=17.0333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -1.4409
• SlogP: 1.5072
• Reactive groups: 0

Topological Properties

• Globularity: 0.235189
• Sterimol/B1: 2.54648
• Sterimol/B2: 2.94022
• Sterimol/B3: 3.25107
• Sterimol/B4: 5.45257
• Sterimol/L: 9.14287

Surface and Volume Properties

• Accessible surface: 306.104
• Positive charged surface: 221.171
• Negative charged surface: 84.9332
• Volume: 132.625
• Hydrophobic surface: 209.529
• Hydrophilic surface: 96.575

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