NCID-ZINC01719143

MMsINC code: MMs02344339

• Type: Ionized
• Formula: C₈H₁₃O₃-
• SMILES: O=C(CCCC)CCC(=O)[O-]
• InChI: InChI=1/C8H14O3/c1-2-3-4-7(9)5-6-8(10)11/h2-6H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=2.06058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.189 g/mol
• logS: -1.18159
• SlogP: 0.2758
• Reactive groups: 1

Topological Properties

• Globularity: 0.0390334
• Sterimol/B1: 2.37345
• Sterimol/B2: 2.38628
• Sterimol/B3: 3.09393
• Sterimol/B4: 3.55943
• Sterimol/L: 14.1097

Surface and Volume Properties

• Accessible surface: 381.853
• Positive charged surface: 249.485
• Negative charged surface: 132.369
• Volume: 160.625
• Hydrophobic surface: 230.971
• Hydrophilic surface: 150.882

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