NCID-ZINC06041271

MMsINC code: MMs02519483

• Type: Neutral
• Formula: C₂₄H₂₅N₃O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OCCO\N=C/1\c2c(N\C\1=C\1/c3c(NC/1=O)cccc3)cccc2
• InChI: InChI=1/C24H25N3O8/c28-11-16-20(29)21(30)22(31)24(35-16)33-9-10-34-27-18-13-6-2-4-8-15(13)25-19(18)17-12-5-1-3-7-14(12)26-23(17)32/h1-8,16,20-22,24-25,28-31H,9-11H2,(H,26,32)/b19-17-,27-18+/t16-,20+,21+,22-,24-/m0/s1

Potential Energy
Epot(MMFF94)=185.304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.477 g/mol
• logS: -4.06712
• SlogP: 0.0127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826756
• Sterimol/B1: 2.94772
• Sterimol/B2: 4.38293
• Sterimol/B3: 5.51117
• Sterimol/B4: 10.5261
• Sterimol/L: 17.8042

Surface and Volume Properties

• Accessible surface: 742.791
• Positive charged surface: 506.035
• Negative charged surface: 236.756
• Volume: 426.75
• Hydrophobic surface: 468.284
• Hydrophilic surface: 274.507

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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