NCID-ZINC02039899

MMsINC code: MMs02378991

• Type: Neutral
• Formula: C₇H₁₄O₂
• SMILES: OC(=O)CCC(C)(C)C
• InChI: InChI=1/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)

Potential Energy
Epot(MMFF94)=15.9035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.187 g/mol
• logS: -1.85639
• SlogP: 1.8973
• Reactive groups: 0

Topological Properties

• Globularity: 0.237648
• Sterimol/B1: 2.24696
• Sterimol/B2: 2.37466
• Sterimol/B3: 4.09865
• Sterimol/B4: 4.87457
• Sterimol/L: 10.645

Surface and Volume Properties

• Accessible surface: 324.364
• Positive charged surface: 215.063
• Negative charged surface: 109.301
• Volume: 143
• Hydrophobic surface: 172.232
• Hydrophilic surface: 152.132

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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