PUBCHEM-ZINC02573130

MMsINC code: MMs02903290

• Type: Ionized
• Formula: C₈H₁₅O₄-
• SMILES: O(CCCC)CCOCC(=O)[O-]
• InChI: InChI=1/C8H16O4/c1-2-3-4-11-5-6-12-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=40.5375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.204 g/mol
• logS: -1.17631
• SlogP: -0.4304
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535035
• Sterimol/B1: 2.78357
• Sterimol/B2: 3.56119
• Sterimol/B3: 3.63467
• Sterimol/B4: 4.88977
• Sterimol/L: 14.3933

Surface and Volume Properties

• Accessible surface: 430.468
• Positive charged surface: 309.41
• Negative charged surface: 121.058
• Volume: 176.625
• Hydrophobic surface: 295.823
• Hydrophilic surface: 134.645

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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