NCID-ZINC01717756

MMsINC code: MMs02343201

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=71.2408 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: 0.153171
• Sterimol/B1: 3.42751
• Sterimol/B2: 3.59159
• Sterimol/B3: 4.31751
• Sterimol/B4: 4.93401
• Sterimol/L: 13.5144

Surface and Volume Properties

• Accessible surface: 435.683
• Positive charged surface: 265.116
• Negative charged surface: 170.567
• Volume: 217
• Hydrophobic surface: 282.287
• Hydrophilic surface: 153.396

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