NCID-ZINC01619052

MMsINC code: MMs02267662

• Type: Ionized
• Formula: C₇H₁₁O₄-
• SMILES: O1CCOC1CCCC(=O)[O-]
• InChI: InChI=1/C7H12O4/c8-6(9)2-1-3-7-10-4-5-11-7/h7H,1-5H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=16.5117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.161 g/mol
• logS: -0.44714
• SlogP: -0.7205
• Reactive groups: 0

Topological Properties

• Globularity: 0.084902
• Sterimol/B1: 2.47402
• Sterimol/B2: 2.60585
• Sterimol/B3: 3.58585
• Sterimol/B4: 3.7991
• Sterimol/L: 12.3141

Surface and Volume Properties

• Accessible surface: 353.016
• Positive charged surface: 250.375
• Negative charged surface: 102.641
• Volume: 147.625
• Hydrophobic surface: 227.978
• Hydrophilic surface: 125.038

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