NCID-ZINC05518623

MMsINC code: MMs02469684

• Type: Neutral
• Formula: C₂₂H₃₃ClN₄O₁₂
• SMILES: ClCCN(N=O)C(=O)NC(C(C)C)C(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O)C
• InChI: InChI=1/C22H33ClN4O12/c1-10(2)16(25-22(33)27(26-34)8-7-23)20(32)24-17-19(37-13(5)30)18(36-12(4)29)15(9-35-11(3)28)39-21(17)38-14(6)31/h10,15-19,21H,7-9H2,1-6H3,(H,24,32)(H,25,33)/t15-,16+,17+,18+,19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=92.8508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.975 g/mol
• logS: -3.54061
• SlogP: 0.1421
• Reactive groups: 1

Topological Properties

• Globularity: 0.211941
• Sterimol/B1: 3.89515
• Sterimol/B2: 4.28358
• Sterimol/B3: 6.11508
• Sterimol/B4: 9.64948
• Sterimol/L: 20.3294

Surface and Volume Properties

• Accessible surface: 859.189
• Positive charged surface: 477.512
• Negative charged surface: 381.677
• Volume: 496.125
• Hydrophobic surface: 575.578
• Hydrophilic surface: 283.611

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