PUBCHEM-ZINC05514089

MMsINC code: MMs03293795

• Type: Ionized
• Formula: C₇H₁₃O₃-
• SMILES: O(CCCC)CCC(=O)[O-]
• InChI: InChI=1/C7H14O3/c1-2-3-5-10-6-4-7(8)9/h2-6H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=0.481992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.178 g/mol
• logS: -0.91559
• SlogP: -0.0569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0420749
• Sterimol/B1: 2.37799
• Sterimol/B2: 2.37954
• Sterimol/B3: 2.40667
• Sterimol/B4: 3.47932
• Sterimol/L: 13.8172

Surface and Volume Properties

• Accessible surface: 369.082
• Positive charged surface: 258.594
• Negative charged surface: 110.487
• Volume: 151.875
• Hydrophobic surface: 244.009
• Hydrophilic surface: 125.073

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