PUBCHEM-ZINC02835858

MMsINC code: MMs02934021

• Type: Ionized
• Formula: C₈H₁₃O₅-
• SMILES: O(C(=O)CCC(=O)[O-])CCCCO
• InChI: InChI=1/C8H14O5/c9-5-1-2-6-13-8(12)4-3-7(10)11/h9H,1-6H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=1.3499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.187 g/mol
• logS: -0.21984
• SlogP: -1.1678
• Reactive groups: 1

Topological Properties

• Globularity: 0.0287188
• Sterimol/B1: 2.38715
• Sterimol/B2: 2.49707
• Sterimol/B3: 3.1778
• Sterimol/B4: 3.93387
• Sterimol/L: 15.6952

Surface and Volume Properties

• Accessible surface: 410.856
• Positive charged surface: 273.912
• Negative charged surface: 136.944
• Volume: 175
• Hydrophobic surface: 225.03
• Hydrophilic surface: 185.826

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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