NCID-ZINC01602500

MMsINC code: MMs02255343

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=17.0363 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: 0.235168
• Sterimol/B1: 2.54138
• Sterimol/B2: 2.94119
• Sterimol/B3: 3.24997
• Sterimol/B4: 5.45251
• Sterimol/L: 9.14217

Surface and Volume Properties

• Accessible surface: 309.107
• Positive charged surface: 221.192
• Negative charged surface: 87.9153
• Volume: 132.25
• Hydrophobic surface: 211.19
• Hydrophilic surface: 97.917

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