IBS-ZINC02105768

MMsINC code: MMs01786230

• Type: Neutral
• Formula: C₂₄H₂₆N₂O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c(cc1CC)-c1[nH]ncc1-c1cc2OCOc2cc1
• InChI: InChI=1/C24H26N2O9/c1-2-11-5-13(20-14(8-25-26-20)12-3-4-16-18(6-12)33-10-32-16)15(28)7-17(11)34-24-23(31)22(30)21(29)19(9-27)35-24/h3-8,19,21-24,27-31H,2,9-10H2,1H3,(H,25,26)/t19-,21-,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=157.434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.477 g/mol
• logS: -4.32375
• SlogP: 0.91907
• Reactive groups: 0

Topological Properties

• Globularity: 0.21161
• Sterimol/B1: 2.34576
• Sterimol/B2: 4.74055
• Sterimol/B3: 7.11383
• Sterimol/B4: 9.15295
• Sterimol/L: 16.4048

Surface and Volume Properties

• Accessible surface: 727.703
• Positive charged surface: 520.663
• Negative charged surface: 207.04
• Volume: 429.125
• Hydrophobic surface: 387.936
• Hydrophilic surface: 339.767

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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