PUBCHEM-ZINC04975729

MMsINC code: MMs03186931

• Type: Neutral
• Formula: C₆H₁₂O₃
• SMILES: OC(C(C)(C)C)C(O)=O
• InChI: InChI=1/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=32.986 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.159 g/mol
• logS: -0.31636
• SlogP: 0.478
• Reactive groups: 0

Topological Properties

• Globularity: 0.427417
• Sterimol/B1: 2.11147
• Sterimol/B2: 3.33823
• Sterimol/B3: 4.06073
• Sterimol/B4: 4.79874
• Sterimol/L: 8.75654

Surface and Volume Properties

• Accessible surface: 301.898
• Positive charged surface: 192.181
• Negative charged surface: 109.717
• Volume: 132.5
• Hydrophobic surface: 131.911
• Hydrophilic surface: 169.987

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