NCID-ZINC05004181

MMsINC code: MMs02426442

• Type: Neutral
• Formula: C₂₄H₂₄O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1c2c(CCC1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O
• InChI: InChI=1/C24H24O10/c25-8-13-20(29)22(31)23(32)24(34-13)33-12-7-3-6-11-14(12)21(30)16-15(19(11)28)17(26)9-4-1-2-5-10(9)18(16)27/h1-2,4-5,12-13,20,22-25,28-32H,3,6-8H2/t12-,13+,20-,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=171.087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.446 g/mol
• logS: -3.22676
• SlogP: 0.16257
• Reactive groups: 0

Topological Properties

• Globularity: 0.0670235
• Sterimol/B1: 3.09864
• Sterimol/B2: 4.4383
• Sterimol/B3: 5.02845
• Sterimol/B4: 6.56177
• Sterimol/L: 17.6548

Surface and Volume Properties

• Accessible surface: 657.786
• Positive charged surface: 456.93
• Negative charged surface: 200.856
• Volume: 400.25
• Hydrophobic surface: 381.208
• Hydrophilic surface: 276.578

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0