PUBCHEM-ZINC01845932

MMsINC code: MMs02823931

• Type: Ionized
• Formula: C₁₀H₁₇O₃-
• SMILES: O=C(CCCCC)CCCC(=O)[O-]
• InChI: InChI=1/C10H18O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h2-8H2,1H3,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=5.32976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.243 g/mol
• logS: -1.89858
• SlogP: 1.056
• Reactive groups: 1

Topological Properties

• Globularity: 0.0275289
• Sterimol/B1: 2.33176
• Sterimol/B2: 2.37692
• Sterimol/B3: 2.38001
• Sterimol/B4: 3.64448
• Sterimol/L: 16.6481

Surface and Volume Properties

• Accessible surface: 438.466
• Positive charged surface: 300.578
• Negative charged surface: 137.888
• Volume: 197.875
• Hydrophobic surface: 286.283
• Hydrophilic surface: 152.183

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