NCID-ZINC04556682

MMsINC code: MMs02391204

• Type: Neutral
• Formula: C₁₂H₂₂O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)C(O)=O)C(O)CO
• InChI: InChI=1/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7-,8+,9+,10+,12+/m1/s1

Potential Energy
Epot(MMFF94)=127.386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.296 g/mol
• logS: 1.71909
• SlogP: -5.6689
• Reactive groups: 0

Topological Properties

• Globularity: 0.261203
• Sterimol/B1: 2.77731
• Sterimol/B2: 5.01131
• Sterimol/B3: 5.80245
• Sterimol/B4: 6.27074
• Sterimol/L: 13.1184

Surface and Volume Properties

• Accessible surface: 542.19
• Positive charged surface: 388.234
• Negative charged surface: 153.956
• Volume: 288.75
• Hydrophobic surface: 145.714
• Hydrophilic surface: 396.476

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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