SIAL-ZINC04795923

MMsINC code: MMs03925724

• Type: Ionized
• Formula: C₉H₁₀O₄-2
• SMILES: O=C([O-])C1(CCC=CC1)CC(=O)[O-]
• InChI: InChI=1/C9H12O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-2H,3-6H2,(H,10,11)(H,12,13)/p-2/t9-/m1/s1

Potential Energy
Epot(MMFF94)=38.9332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.175 g/mol
• logS: -0.5498
• SlogP: -1.3972
• Reactive groups: 0

Topological Properties

• Globularity: 0.458344
• Sterimol/B1: 2.33089
• Sterimol/B2: 3.46188
• Sterimol/B3: 3.97176
• Sterimol/B4: 5.24525
• Sterimol/L: 9.26258

Surface and Volume Properties

• Accessible surface: 344.226
• Positive charged surface: 173.768
• Negative charged surface: 170.459
• Volume: 164.125
• Hydrophobic surface: 163.767
• Hydrophilic surface: 180.459

Pharmacophoric Properties

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