NCID-ZINC05700094

MMsINC code: MMs02486552

• 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)=91.1008 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: 0.169785
• Sterimol/B1: 3.36423
• Sterimol/B2: 4.47786
• Sterimol/B3: 5.93708
• Sterimol/B4: 9.90363
• Sterimol/L: 18.9723

Surface and Volume Properties

• Accessible surface: 777.098
• Positive charged surface: 466.798
• Negative charged surface: 310.3
• Volume: 446.25
• Hydrophobic surface: 512.789
• Hydrophilic surface: 264.309

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