PUBCHEM-ZINC03871843

MMsINC code: MMs03080751

• Type: Neutral
• Formula: C₂₆H₂₆N₂O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1(C2=C(COC1=O)C(=O)N1C(=C2)c2nc3c(cc2C1)cccc3)CC
• InChI: InChI=1/C26H26N2O9/c1-2-26(37-24-22(32)21(31)20(30)18(10-29)36-24)15-8-17-19-13(7-12-5-3-4-6-16(12)27-19)9-28(17)23(33)14(15)11-35-25(26)34/h3-8,18,20-22,24,29-32H,2,9-11H2,1H3/t18-,20+,21+,22+,24+,26-/m0/s1

Potential Energy
Epot(MMFF94)=175.69 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.499 g/mol
• logS: -4.12477
• SlogP: 0.0166
• Reactive groups: 0

Topological Properties

• Globularity: 0.269092
• Sterimol/B1: 2.42432
• Sterimol/B2: 3.24387
• Sterimol/B3: 7.60303
• Sterimol/B4: 8.35031
• Sterimol/L: 15.9419

Surface and Volume Properties

• Accessible surface: 695.251
• Positive charged surface: 462.656
• Negative charged surface: 226.916
• Volume: 440
• Hydrophobic surface: 438.411
• Hydrophilic surface: 256.84

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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