ASINEX-ZINC04343717

MMsINC code: MMs00326365

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O1CCCCC1CC(=O)[O-]
• InChI: InChI=1/C7H12O3/c8-7(9)5-6-3-1-2-4-10-6/h6H,1-5H2,(H,8,9)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=8.23062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -0.62554
• SlogP: -0.3045
• Reactive groups: 0

Topological Properties

• Globularity: 0.162006
• Sterimol/B1: 2.73219
• Sterimol/B2: 2.95148
• Sterimol/B3: 3.30623
• Sterimol/B4: 4.79103
• Sterimol/L: 10.3726

Surface and Volume Properties

• Accessible surface: 324.592
• Positive charged surface: 221.225
• Negative charged surface: 103.367
• Volume: 137.25
• Hydrophobic surface: 220.804
• Hydrophilic surface: 103.788

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