NCID-ZINC01765877

MMsINC code: MMs02369680

• Type: Neutral
• Formula: C₇H₁₄O₃
• SMILES: OC(C(C)(C)C)(C(O)=O)C
• InChI: InChI=1/C7H14O3/c1-6(2,3)7(4,10)5(8)9/h10H,1-4H3,(H,8,9)/t7-/m1/s1

Potential Energy
Epot(MMFF94)=55.5574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.186 g/mol
• logS: -0.64357
• SlogP: 0.8681
• Reactive groups: 0

Topological Properties

• Globularity: 0.518194
• Sterimol/B1: 2.82141
• Sterimol/B2: 3.4076
• Sterimol/B3: 4.13852
• Sterimol/B4: 4.39098
• Sterimol/L: 9.20833

Surface and Volume Properties

• Accessible surface: 318.41
• Positive charged surface: 200.611
• Negative charged surface: 117.799
• Volume: 147.375
• Hydrophobic surface: 146.264
• Hydrophilic surface: 172.146

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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