FDA-ZINC08101152

MMsINC code: MMs01727695

• Type: Ionized
• Formula: C₂₃H₅₀N₆O₁₃+4
• SMILES: O1C(C[NH3+])C([O-])C(O)C([NH3+])C1OC1C(O)C(OC1CO)OC1C(OC2OC(C[NH3+])C([O-])C(O)C2[NH3+])C([NH3+])CC([NH3+])C1O
• InChI: InChI=1/C23H44N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-31,34-36H,1-4,24-29H2/q-2/p+6/t5-,6-,7+,8+,9+,10-,11-,12+,13-,14-,15+,16+,17-,18-,19-,20+,21-,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=106.311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 618.682 g/mol
• logS: 2.38722
• SlogP: -12.3197
• Reactive groups: 0

Topological Properties

• Globularity: 0.155131
• Sterimol/B1: 3.93829
• Sterimol/B2: 4.29974
• Sterimol/B3: 5.70891
• Sterimol/B4: 9.39712
• Sterimol/L: 18.2963

Surface and Volume Properties

• Accessible surface: 842.184
• Positive charged surface: 731.919
• Negative charged surface: 110.265
• Volume: 538.125
• Hydrophobic surface: 360.072
• Hydrophilic surface: 482.112

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 2
• Basic groups: 6
• Chiral centers: 19

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0