NCID-ZINC05518641

MMsINC code: MMs02469694

• 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)=80.4266 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: 0.0825836
• Sterimol/B1: 3.17755
• Sterimol/B2: 5.46984
• Sterimol/B3: 5.9485
• Sterimol/B4: 8.51796
• Sterimol/L: 21.6507

Surface and Volume Properties

• Accessible surface: 855.823
• Positive charged surface: 469.936
• Negative charged surface: 385.887
• Volume: 465.875
• Hydrophobic surface: 571.891
• Hydrophilic surface: 283.932

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