NCID-ZINC01717754

MMsINC code: MMs02343197

• 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)=75.9518 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: 0.142699
• Sterimol/B1: 2.71229
• Sterimol/B2: 3.41517
• Sterimol/B3: 4.43335
• Sterimol/B4: 5.01083
• Sterimol/L: 13.5158

Surface and Volume Properties

• Accessible surface: 431.95
• Positive charged surface: 264.321
• Negative charged surface: 167.629
• Volume: 217.375
• Hydrophobic surface: 288.701
• Hydrophilic surface: 143.249

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