ASINEX-ZINC04992755

MMsINC code: MMs00424929

• Type: Neutral
• Formula: C₈H₁₄O₄
• SMILES: O1CCCCC1COCC(O)=O
• InChI: InChI=1/C8H14O4/c9-8(10)6-11-5-7-3-1-2-4-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1

Potential Energy
Epot(MMFF94)=31.3094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.196 g/mol
• logS: -0.62581
• SlogP: 0.6567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0600995
• Sterimol/B1: 2.54941
• Sterimol/B2: 3.01616
• Sterimol/B3: 3.35157
• Sterimol/B4: 4.60796
• Sterimol/L: 13.0302

Surface and Volume Properties

• Accessible surface: 389.257
• Positive charged surface: 300.649
• Negative charged surface: 88.6071
• Volume: 165.75
• Hydrophobic surface: 269.719
• Hydrophilic surface: 119.538

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