PUBCHEM-ZINC05426068

MMsINC code: MMs03266813

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O1CC(CC1)CCC(=O)[O-]
• InChI: InChI=1/C7H12O3/c8-7(9)2-1-6-3-4-10-5-6/h6H,1-5H2,(H,8,9)/p-1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=14.7926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -0.5001
• SlogP: -0.447
• Reactive groups: 0

Topological Properties

• Globularity: 0.110281
• Sterimol/B1: 2.33197
• Sterimol/B2: 2.89259
• Sterimol/B3: 2.93058
• Sterimol/B4: 4.56935
• Sterimol/L: 11.3188

Surface and Volume Properties

• Accessible surface: 329.377
• Positive charged surface: 231.762
• Negative charged surface: 97.6147
• Volume: 141
• Hydrophobic surface: 215.668
• Hydrophilic surface: 113.709

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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