PUBCHEM-ZINC05112913

MMsINC code: MMs03201332

• Type: Ionized
• Formula: C₇H₁₁O₅-
• SMILES: O(C(=O)CCCC(=O)[O-])CCO
• InChI: InChI=1/C7H12O5/c8-4-5-12-7(11)3-1-2-6(9)10/h8H,1-5H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=7.86593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.16 g/mol
• logS: -0.01807
• SlogP: -1.5579
• Reactive groups: 1

Topological Properties

• Globularity: 0.0418668
• Sterimol/B1: 2.53229
• Sterimol/B2: 2.7804
• Sterimol/B3: 3.16027
• Sterimol/B4: 3.56429
• Sterimol/L: 13.7422

Surface and Volume Properties

• Accessible surface: 379.03
• Positive charged surface: 247.043
• Negative charged surface: 131.987
• Volume: 159
• Hydrophobic surface: 199.807
• Hydrophilic surface: 179.223

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