ALFAAESAR-ZINC01609498

MMsINC code: MMs00021502

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: O(C(=O)CCCC(O)=O)C
• InChI: InChI=1/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=1.84853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: 0.03984
• SlogP: 0.4143
• Reactive groups: 1

Topological Properties

• Globularity: 0.0369658
• Sterimol/B1: 2.37502
• Sterimol/B2: 2.37547
• Sterimol/B3: 3.04536
• Sterimol/B4: 3.15508
• Sterimol/L: 12.9597

Surface and Volume Properties

• Accessible surface: 341.874
• Positive charged surface: 247.547
• Negative charged surface: 94.3269
• Volume: 135.5
• Hydrophobic surface: 199.443
• Hydrophilic surface: 142.431

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