ASINEX-ZINC04344084

MMsINC code: MMs00326380

• Type: Neutral
• Formula: C₇H₁₂O₄
• 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)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=35.6545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.169 g/mol
• logS: -0.42404
• SlogP: 0.2666
• Reactive groups: 0

Topological Properties

• Globularity: 0.0679903
• Sterimol/B1: 2.54649
• Sterimol/B2: 3.24087
• Sterimol/B3: 3.55499
• Sterimol/B4: 3.59572
• Sterimol/L: 12.7326

Surface and Volume Properties

• Accessible surface: 363.476
• Positive charged surface: 273.788
• Negative charged surface: 89.688
• Volume: 151.75
• Hydrophobic surface: 241.153
• Hydrophilic surface: 122.323

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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