PUBCHEM-ZINC02389934

MMsINC code: MMs02886960

• Type: Ionized
• Formula: C₈H₁₃O₄-
• 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)/p-1

Potential Energy
Epot(MMFF94)=2.9756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.188 g/mol
• logS: -0.9376
• SlogP: -0.1402
• Reactive groups: 1

Topological Properties

• Globularity: 0.0324227
• Sterimol/B1: 2.37879
• Sterimol/B2: 2.40262
• Sterimol/B3: 2.64416
• Sterimol/B4: 3.40276
• Sterimol/L: 15.0537

Surface and Volume Properties

• Accessible surface: 402.295
• Positive charged surface: 279.924
• Negative charged surface: 122.371
• Volume: 168.25
• Hydrophobic surface: 258.711
• Hydrophilic surface: 143.584

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