ALFAAESAR-ZINC04716421

MMsINC code: MMs00024977

• Type: Neutral
• Formula: C₉H₁₆O₄
• SMILES: O(C(=O)CCCCCC(O)=O)CC
• InChI: InChI=1/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=-0.397454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.223 g/mol
• logS: -1.00436
• SlogP: 1.5846
• Reactive groups: 1

Topological Properties

• Globularity: 0.0240269
• Sterimol/B1: 2.375
• Sterimol/B2: 2.37593
• Sterimol/B3: 2.42809
• Sterimol/B4: 3.60207
• Sterimol/L: 16.7378

Surface and Volume Properties

• Accessible surface: 434.907
• Positive charged surface: 314.497
• Negative charged surface: 120.41
• Volume: 190.875
• Hydrophobic surface: 272.581
• Hydrophilic surface: 162.326

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