NCID-ZINC01731995

MMsINC code: MMs02354760

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=24.1592 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: 0.18211
• Sterimol/B1: 2.67115
• Sterimol/B2: 2.98974
• Sterimol/B3: 3.60269
• Sterimol/B4: 3.95564
• Sterimol/L: 10.5182

Surface and Volume Properties

• Accessible surface: 317.741
• Positive charged surface: 211.467
• Negative charged surface: 106.275
• Volume: 132.625
• Hydrophobic surface: 154.379
• Hydrophilic surface: 163.362

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