PUBCHEM-ZINC05513983

MMsINC code: MMs03293723

• Type: Ionized
• Formula: C₈H₁₃O₄-
• SMILES: O(C(=O)CCC(=O)[O-])CCCC
• InChI: InChI=1/C8H14O4/c1-2-3-6-12-8(11)5-4-7(9)10/h2-6H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-1.55662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.188 g/mol
• logS: -1.06304
• SlogP: -0.1402
• Reactive groups: 1

Topological Properties

• Globularity: 0.0304991
• Sterimol/B1: 2.37405
• Sterimol/B2: 2.39955
• Sterimol/B3: 3.12192
• Sterimol/B4: 4.03605
• Sterimol/L: 15.1308

Surface and Volume Properties

• Accessible surface: 401.884
• Positive charged surface: 263.829
• Negative charged surface: 138.056
• Volume: 168.375
• Hydrophobic surface: 241.971
• Hydrophilic surface: 159.913

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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