ASINEX-ZINC04343717

MMsINC code: MMs00326364

• Type: Neutral
• Formula: C₇H₁₂O₃
• 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)/t6-/m1/s1

Potential Energy
Epot(MMFF94)=3.22987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.17 g/mol
• logS: -0.36509
• SlogP: 1.0302
• Reactive groups: 0

Topological Properties

• Globularity: 0.109478
• Sterimol/B1: 2.55872
• Sterimol/B2: 2.88845
• Sterimol/B3: 3.30197
• Sterimol/B4: 4.71737
• Sterimol/L: 10.8167

Surface and Volume Properties

• Accessible surface: 326.738
• Positive charged surface: 247.1
• Negative charged surface: 79.638
• Volume: 140.75
• Hydrophobic surface: 226.274
• Hydrophilic surface: 100.464

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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