NCID-ZINC01557704

MMsINC code: MMs02220821

• Type: Neutral
• Formula: C₈H₁₂O₄
• SMILES: OC(=O)CCCC(=O)CC(=O)C
• InChI: InChI=1/C8H12O4/c1-6(9)5-7(10)3-2-4-8(11)12/h2-5H2,1H3,(H,11,12)

Potential Energy
Epot(MMFF94)=15.6031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.18 g/mol
• logS: -0.10397
• SlogP: 0.7895
• Reactive groups: 1

Topological Properties

• Globularity: 0.029531
• Sterimol/B1: 2.37522
• Sterimol/B2: 2.37547
• Sterimol/B3: 2.87679
• Sterimol/B4: 3.34235
• Sterimol/L: 14.0977

Surface and Volume Properties

• Accessible surface: 384.637
• Positive charged surface: 251.39
• Negative charged surface: 133.247
• Volume: 164.875
• Hydrophobic surface: 221.529
• Hydrophilic surface: 163.108

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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