NCID-ZINC05518626

MMsINC code: MMs02469685

• 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)=91.5446 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: 0.102814
• Sterimol/B1: 2.50888
• Sterimol/B2: 4.64087
• Sterimol/B3: 7.01227
• Sterimol/B4: 9.1616
• Sterimol/L: 21.6445

Surface and Volume Properties

• Accessible surface: 875.999
• Positive charged surface: 497.39
• Negative charged surface: 378.609
• Volume: 497.875
• Hydrophobic surface: 589.467
• Hydrophilic surface: 286.532

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