PUBCHEM-ZINC05460098

MMsINC code: MMs03276321

• Type: Neutral
• Formula: C₇H₁₄O₃
• SMILES: OC(=O)C(CC)(CC)CO
• InChI: InChI=1/C7H14O3/c1-3-7(4-2,5-8)6(9)10/h8H,3-5H2,1-2H3,(H,9,10)

Potential Energy
Epot(MMFF94)=17.1265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.186 g/mol
• logS: -0.69974
• SlogP: 0.8697
• Reactive groups: 0

Topological Properties

• Globularity: 0.343728
• Sterimol/B1: 3.0125
• Sterimol/B2: 3.80038
• Sterimol/B3: 4.53065
• Sterimol/B4: 4.5447
• Sterimol/L: 9.74695

Surface and Volume Properties

• Accessible surface: 325.33
• Positive charged surface: 224.911
• Negative charged surface: 100.419
• Volume: 147.75
• Hydrophobic surface: 169.752
• Hydrophilic surface: 155.578

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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