NCID-ZINC05579349

MMsINC code: MMs02477577

• Type: Neutral
• Formula: C₂₁H₂₈N₆O₁₀
• SMILES: O1C(CO)C(NC(=O)N(O)CC2OC(N3C=C(C)C(=O)NC3=O)CC2O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C21H28N6O10/c1-9-5-25(19(32)23-17(9)30)15-3-11(14(8-28)37-15)22-21(34)27(35)7-13-12(29)4-16(36-13)26-6-10(2)18(31)24-20(26)33/h5-6,11-16,28-29,35H,3-4,7-8H2,1-2H3,(H,22,34)(H,23,30,32)(H,24,31,33)/t11-,12-,13+,14+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=37.1942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.487 g/mol
• logS: -1.21754
• SlogP: -1.7498
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646268
• Sterimol/B1: 4.34282
• Sterimol/B2: 4.62518
• Sterimol/B3: 4.67477
• Sterimol/B4: 7.31421
• Sterimol/L: 22.1909

Surface and Volume Properties

• Accessible surface: 797.068
• Positive charged surface: 524.96
• Negative charged surface: 272.107
• Volume: 441.75
• Hydrophobic surface: 410.649
• Hydrophilic surface: 386.419

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: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0