PUBCHEM-ZINC05925861

MMsINC code: MMs03446547

• Type: Neutral
• Formula: C₆H₁₂O₃
• SMILES: OC(C(C(O)=O)C)CC
• InChI: InChI=1/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=10.8429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.159 g/mol
• logS: 0.00349
• SlogP: 0.478
• Reactive groups: 0

Topological Properties

• Globularity: 0.133213
• Sterimol/B1: 2.56426
• Sterimol/B2: 3.22616
• Sterimol/B3: 3.48572
• Sterimol/B4: 3.74319
• Sterimol/L: 10.5316

Surface and Volume Properties

• Accessible surface: 312.595
• Positive charged surface: 210.685
• Negative charged surface: 101.91
• Volume: 132.5
• Hydrophobic surface: 149.48
• Hydrophilic surface: 163.115

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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