PUBCHEM-ZINC05514138

MMsINC code: MMs03293830

• Type: Ionized
• Formula: C₉H₁₇O₄-
• SMILES: O(CCCC)CCOCCC(=O)[O-]
• InChI: InChI=1/C9H18O4/c1-2-3-5-12-7-8-13-6-4-9(10)11/h2-8H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=13.7573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.231 g/mol
• logS: -1.05823
• SlogP: -0.0403
• Reactive groups: 0

Topological Properties

• Globularity: 0.0445409
• Sterimol/B1: 2.62229
• Sterimol/B2: 3.0431
• Sterimol/B3: 3.31123
• Sterimol/B4: 5.52595
• Sterimol/L: 15.3796

Surface and Volume Properties

• Accessible surface: 459.613
• Positive charged surface: 343.158
• Negative charged surface: 116.454
• Volume: 193.875
• Hydrophobic surface: 328.132
• Hydrophilic surface: 131.481

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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