PUBCHEM-ZINC06381086

MMsINC code: MMs03695308

• Type: Neutral
• Formula: C₆H₁₂O₃
• SMILES: OC(CCC)(C(O)=O)C
• InChI: InChI=1/C6H12O3/c1-3-4-6(2,9)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=23.2248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.159 g/mol
• logS: -0.75525
• SlogP: 0.6221
• Reactive groups: 0

Topological Properties

• Globularity: 0.183015
• Sterimol/B1: 2.67302
• Sterimol/B2: 2.98858
• Sterimol/B3: 3.59452
• Sterimol/B4: 3.96966
• Sterimol/L: 10.5055

Surface and Volume Properties

• Accessible surface: 315.474
• Positive charged surface: 209.55
• Negative charged surface: 105.924
• Volume: 132.125
• Hydrophobic surface: 154.113
• Hydrophilic surface: 161.361

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