PUBCHEM-ZINC05999167

MMsINC code: MMs03483243

• Type: Neutral
• Formula: C₁₀H₁₂O₇S
• SMILES: S(Oc1ccc(cc1OC)CCC(O)=O)(O)(=O)=O
• InChI: InChI=1/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)

Potential Energy
Epot(MMFF94)=33.925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.265 g/mol
• logS: -1.5309
• SlogP: 0.32827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573999
• Sterimol/B1: 2.34279
• Sterimol/B2: 2.87335
• Sterimol/B3: 3.02034
• Sterimol/B4: 7.16747
• Sterimol/L: 15.0275

Surface and Volume Properties

• Accessible surface: 460.195
• Positive charged surface: 267.23
• Negative charged surface: 192.965
• Volume: 219.5
• Hydrophobic surface: 227.816
• Hydrophilic surface: 232.379

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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