NCID-ZINC05700096

MMsINC code: MMs02486554

• Type: Neutral
• Formula: C₂₁H₂₇N₅O₁₁
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)NC(=O)C)C1N1C=CC(=NC1=O)NC(=O)C
• InChI: InChI=1/C21H27N5O11/c1-9(27)22-15-6-7-26(21(33)24-15)19-16(25-20(32)23-10(2)28)18(36-13(5)31)17(35-12(4)30)14(37-19)8-34-11(3)29/h6-7,14,16-19H,8H2,1-5H3,(H,22,24,27,33)(H2,23,25,28,32)/t14-,16-,17+,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=123.793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.471 g/mol
• logS: -2.62376
• SlogP: -1.164
• Reactive groups: 0

Topological Properties

• Globularity: 0.300447
• Sterimol/B1: 2.24474
• Sterimol/B2: 4.64364
• Sterimol/B3: 6.81941
• Sterimol/B4: 12.3419
• Sterimol/L: 15.3079

Surface and Volume Properties

• Accessible surface: 808.139
• Positive charged surface: 486.005
• Negative charged surface: 322.134
• Volume: 443.25
• Hydrophobic surface: 510.919
• Hydrophilic surface: 297.22

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• 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