NCID-ZINC05518614

MMsINC code: MMs02469679

• Type: Neutral
• Formula: C₂₁H₃₁ClN₄O₁₃
• SMILES: ClCCN(N=O)C(=O)NC(C(O)C)C(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O)C
• InChI: InChI=1/C21H31ClN4O13/c1-9(27)15(24-21(33)26(25-34)7-6-22)19(32)23-16-18(37-12(4)30)17(36-11(3)29)14(8-35-10(2)28)39-20(16)38-13(5)31/h9,14-18,20,27H,6-8H2,1-5H3,(H,23,32)(H,24,33)/t9-,14-,15-,16+,17+,18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=97.9056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.947 g/mol
• logS: -2.93453
• SlogP: -1.1331
• Reactive groups: 1

Topological Properties

• Globularity: 0.261529
• Sterimol/B1: 4.49835
• Sterimol/B2: 4.73489
• Sterimol/B3: 6.66617
• Sterimol/B4: 9.78908
• Sterimol/L: 16.8946

Surface and Volume Properties

• Accessible surface: 844.581
• Positive charged surface: 473.795
• Negative charged surface: 370.787
• Volume: 485.875
• Hydrophobic surface: 561.773
• Hydrophilic surface: 282.808

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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