APOLLO-ZINC02381632

MMsINC code: MMs00051700

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O1CCC(CC1)CC(=O)[O-]
• InChI: InChI=1/C7H12O3/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=13.8013 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: 0.173318
• Sterimol/B1: 2.41836
• Sterimol/B2: 2.83186
• Sterimol/B3: 3.32425
• Sterimol/B4: 5.13102
• Sterimol/L: 10.0651

Surface and Volume Properties

• Accessible surface: 318.302
• Positive charged surface: 223.758
• Negative charged surface: 94.5442
• Volume: 138.625
• Hydrophobic surface: 213.89
• Hydrophilic surface: 104.412

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