ASINEX-ZINC04344084

MMsINC code: MMs00326381

• Type: Ionized
• Formula: C₇H₁₁O₄-
• SMILES: O1CCCC1COCC(=O)[O-]
• InChI: InChI=1/C7H12O4/c8-7(9)5-10-4-6-2-1-3-11-6/h6H,1-5H2,(H,8,9)/p-1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=47.471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.161 g/mol
• logS: -0.68449
• SlogP: -1.0681
• Reactive groups: 0

Topological Properties

• Globularity: 0.105615
• Sterimol/B1: 2.4748
• Sterimol/B2: 3.43587
• Sterimol/B3: 3.64023
• Sterimol/B4: 3.79048
• Sterimol/L: 11.6357

Surface and Volume Properties

• Accessible surface: 355.762
• Positive charged surface: 240.532
• Negative charged surface: 115.23
• Volume: 149.25
• Hydrophobic surface: 234.752
• Hydrophilic surface: 121.01

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1