NCID-ZINC01717753

MMsINC code: MMs02343195

• Type: Neutral
• Formula: C₁₂H₁₆O₄
• SMILES: OC(C(O)CCC)(C(O)=O)c1ccccc1
• InChI: InChI=1/C12H16O4/c1-2-6-10(13)12(16,11(14)15)9-7-4-3-5-8-9/h3-5,7-8,10,13,16H,2,6H2,1H3,(H,14,15)/t10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=71.32 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 224.256 g/mol
• logS: -1.9934
• SlogP: 1.4313
• Reactive groups: 0

Topological Properties

• Globularity: 0.152932
• Sterimol/B1: 3.43008
• Sterimol/B2: 3.58971
• Sterimol/B3: 4.31229
• Sterimol/B4: 4.93635
• Sterimol/L: 13.5142

Surface and Volume Properties

• Accessible surface: 436.656
• Positive charged surface: 266.687
• Negative charged surface: 169.969
• Volume: 217.125
• Hydrophobic surface: 281.757
• Hydrophilic surface: 154.899

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1