NCID-ZINC05369530

MMsINC code: MMs02455573

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₁₂
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)Nc2cc([N+](=O)[O-])ccc2)C1OC(=O)C
• InChI: InChI=1/C21H25N3O12/c1-10(25)32-9-16-18(33-11(2)26)19(34-12(3)27)17(20(36-16)35-13(4)28)23-21(29)22-14-6-5-7-15(8-14)24(30)31/h5-8,16-20H,9H2,1-4H3,(H2,22,23,29)/t16-,17-,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=88.2601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.44 g/mol
• logS: -4.05275
• SlogP: 0.7994
• Reactive groups: 0

Topological Properties

• Globularity: 0.203857
• Sterimol/B1: 2.3353
• Sterimol/B2: 6.07574
• Sterimol/B3: 6.20275
• Sterimol/B4: 9.07974
• Sterimol/L: 18.504

Surface and Volume Properties

• Accessible surface: 786.061
• Positive charged surface: 432.06
• Negative charged surface: 354.001
• Volume: 432.375
• Hydrophobic surface: 516.106
• Hydrophilic surface: 269.955

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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