NCID-ZINC01587728

MMsINC code: MMs02243445

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

Potential Energy
Epot(MMFF94)=28.8128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.189 g/mol
• logS: -2.44819
• SlogP: 0.2758
• Reactive groups: 0

Topological Properties

• Globularity: 0.0407779
• Sterimol/B1: 2.37431
• Sterimol/B2: 2.3773
• Sterimol/B3: 3.25147
• Sterimol/B4: 3.46832
• Sterimol/L: 14.1202

Surface and Volume Properties

• Accessible surface: 380.76
• Positive charged surface: 242.212
• Negative charged surface: 138.548
• Volume: 160.25
• Hydrophobic surface: 226.43
• Hydrophilic surface: 154.33

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