NCID-ZINC05518638

MMsINC code: MMs02469692

• Type: Neutral
• Formula: C₂₀H₂₉ClN₄O₁₂
• SMILES: ClCCN(N=O)C(=O)NC(C(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O)C)C
• InChI: InChI=1/C20H29ClN4O12/c1-9(22-20(31)25(24-32)7-6-21)18(30)23-15-17(35-12(4)28)16(34-11(3)27)14(8-33-10(2)26)37-19(15)36-13(5)29/h9,14-17,19H,6-8H2,1-5H3,(H,22,31)(H,23,30)/t9-,14+,15-,16-,17+,19+/m1/s1

Potential Energy
Epot(MMFF94)=80.1274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.921 g/mol
• logS: -3.13707
• SlogP: -0.494
• Reactive groups: 1

Topological Properties

• Globularity: 0.206249
• Sterimol/B1: 4.59476
• Sterimol/B2: 4.59502
• Sterimol/B3: 5.39493
• Sterimol/B4: 8.68403
• Sterimol/L: 20.3051

Surface and Volume Properties

• Accessible surface: 833.851
• Positive charged surface: 461.473
• Negative charged surface: 372.377
• Volume: 463.625
• Hydrophobic surface: 553.476
• Hydrophilic surface: 280.375

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0