ACROSORGANICS-ZINC01712617

MMsINC code: MMs00011548

• Type: Neutral
• Formula: C₆H₁₂O₃
• SMILES: O(CCCC)CC(O)=O
• InChI: InChI=1/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=13.0187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.159 g/mol
• logS: -0.77322
• SlogP: 0.8877
• Reactive groups: 0

Topological Properties

• Globularity: 0.0431607
• Sterimol/B1: 2.37533
• Sterimol/B2: 2.37583
• Sterimol/B3: 2.99216
• Sterimol/B4: 3.061
• Sterimol/L: 12.9665

Surface and Volume Properties

• Accessible surface: 345.417
• Positive charged surface: 252.793
• Negative charged surface: 92.6243
• Volume: 135.625
• Hydrophobic surface: 212.255
• Hydrophilic surface: 133.162

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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