PUBCHEM-ZINC02389934

MMsINC code: MMs02886959

• Type: Neutral
• Formula: C₈H₁₄O₄
• SMILES: O(C(=O)CCCCCC(O)=O)C
• InChI: InChI=1/C8H14O4/c1-12-8(11)6-4-2-3-5-7(9)10/h2-6H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=1.82111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.196 g/mol
• logS: -0.67715
• SlogP: 1.1945
• Reactive groups: 1

Topological Properties

• Globularity: 0.0289649
• Sterimol/B1: 2.3749
• Sterimol/B2: 2.3757
• Sterimol/B3: 3.11861
• Sterimol/B4: 3.13155
• Sterimol/L: 15.4772

Surface and Volume Properties

• Accessible surface: 405.985
• Positive charged surface: 304.57
• Negative charged surface: 101.415
• Volume: 170.875
• Hydrophobic surface: 262.272
• Hydrophilic surface: 143.713

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