NCID-ZINC05759738

MMsINC code: MMs02495645

• Type: Neutral
• Formula: C₂₆H₃₀N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C2C(CC3N(CCc4c3[nH]c3c4cccc3)C2=O)C1C=C
• InChI: InChI=1/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19+,21-,22-,23-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=132.492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.532 g/mol
• logS: -2.56224
• SlogP: 0.56797
• Reactive groups: 0

Topological Properties

• Globularity: 0.105658
• Sterimol/B1: 2.42135
• Sterimol/B2: 2.53867
• Sterimol/B3: 7.36986
• Sterimol/B4: 7.71704
• Sterimol/L: 19.4673

Surface and Volume Properties

• Accessible surface: 745.787
• Positive charged surface: 514.589
• Negative charged surface: 226.014
• Volume: 446.375
• Hydrophobic surface: 481.393
• Hydrophilic surface: 264.394

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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