PUBCHEM-ZINC02019337

MMsINC code: MMs02854976

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

Potential Energy
Epot(MMFF94)=6.14171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.189 g/mol
• logS: -0.86814
• SlogP: 0.2758
• Reactive groups: 1

Topological Properties

• Globularity: 0.0404427
• Sterimol/B1: 2.38073
• Sterimol/B2: 2.38253
• Sterimol/B3: 2.43071
• Sterimol/B4: 3.7296
• Sterimol/L: 14.0802

Surface and Volume Properties

• Accessible surface: 386.12
• Positive charged surface: 242.054
• Negative charged surface: 144.065
• Volume: 161.25
• Hydrophobic surface: 243.039
• Hydrophilic surface: 143.081

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