NCID-ZINC03871689

MMsINC code: MMs02381424

• Type: Neutral
• Formula: C₁₂H₆O₁₂
• SMILES: OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O
• InChI: InChI=1/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

Potential Energy
Epot(MMFF94)=23.3375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.168 g/mol
• logS: -1.20128
• SlogP: -0.1242
• Reactive groups: 0

Topological Properties

• Globularity: 0.115692
• Sterimol/B1: 3.02192
• Sterimol/B2: 3.33857
• Sterimol/B3: 5.11964
• Sterimol/B4: 6.54005
• Sterimol/L: 10.7001

Surface and Volume Properties

• Accessible surface: 488.992
• Positive charged surface: 228.043
• Negative charged surface: 260.949
• Volume: 238.125
• Hydrophobic surface: 20.1434
• Hydrophilic surface: 468.8486

Pharmacophoric Properties

• Hydrogen bond donors: 12
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0