FDA-ZINC08101165

MMsINC code: MMs01727713

• Type: Ionized
• Formula: C₂₃H₄₉N₅O₁₄+4
• SMILES: O1C(C[NH3+])C([O-])C(O)C([NH3+])C1OC1C(O)C(OC1CO)OC1C(OC2OC(CO)C(O)C(O)C2[NH3+])C([NH3+])CC([NH3+])C1O
• InChI: InChI=1/C23H44N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-31,33-36H,1-4,24-28H2/q-1/p+5/t5-,6+,7-,8-,9-,10+,11+,12+,13+,14+,15-,16-,17+,18+,19+,20-,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=161.206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 619.666 g/mol
• logS: 2.32825
• SlogP: -12.0075
• Reactive groups: 0

Topological Properties

• Globularity: 0.126423
• Sterimol/B1: 3.75532
• Sterimol/B2: 4.73736
• Sterimol/B3: 4.97503
• Sterimol/B4: 9.20854
• Sterimol/L: 17.1955

Surface and Volume Properties

• Accessible surface: 850.383
• Positive charged surface: 719.121
• Negative charged surface: 131.261
• Volume: 539.125
• Hydrophobic surface: 330.269
• Hydrophilic surface: 520.114

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• Acid groups: 1
• Basic groups: 5
• 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