PUBCHEM-ZINC05838229

MMsINC code: MMs03409258

• Type: Neutral
• Formula: C₆H₁₂O₃
• SMILES: OC(CCC)CC(O)=O
• InChI: InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=1.05315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.159 g/mol
• logS: -0.30996
• SlogP: 0.6221
• Reactive groups: 0

Topological Properties

• Globularity: 0.0911399
• Sterimol/B1: 2.77675
• Sterimol/B2: 2.86341
• Sterimol/B3: 2.89731
• Sterimol/B4: 3.55138
• Sterimol/L: 11.8695

Surface and Volume Properties

• Accessible surface: 328.607
• Positive charged surface: 229.887
• Negative charged surface: 98.7206
• Volume: 132.25
• Hydrophobic surface: 173.301
• Hydrophilic surface: 155.306

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