NCID-ZINC05545480

MMsINC code: MMs02473697

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₁₁
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(OC)NC(=O)c2cc1
• InChI: InChI=1/C21H25N3O11/c1-9(25)31-8-14-15(32-10(2)26)16(33-11(3)27)17(34-12(4)28)20(35-14)24-7-6-13-18(24)22-21(30-5)23-19(13)29/h6-7,14-17,20H,8H2,1-5H3,(H,22,23,29)/t14-,15+,16+,17+,20-/m1/s1

Potential Energy
Epot(MMFF94)=70.6916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.441 g/mol
• logS: -2.75109
• SlogP: 0.2165
• Reactive groups: 0

Topological Properties

• Globularity: 0.342056
• Sterimol/B1: 2.07416
• Sterimol/B2: 3.58304
• Sterimol/B3: 7.17323
• Sterimol/B4: 12.4628
• Sterimol/L: 14.6969

Surface and Volume Properties

• Accessible surface: 749.587
• Positive charged surface: 485.768
• Negative charged surface: 263.819
• Volume: 419.25
• Hydrophobic surface: 513.013
• Hydrophilic surface: 236.574

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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