FDA-ZINC08101193

MMsINC code: MMs01727742

• Type: Ionized
• Formula: C₁₈H₄₂N₅O₉+5
• SMILES: O1C(CO)C(O)C([NH3+])C(O)C1OC1C(O)C(OC2OC(C[NH3+])C(O)CC2[NH3+])C([NH3+])CC1[NH3+]
• InChI: InChI=1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9-,10-,11+,12+,13+,14-,15+,16+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=159.175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.56 g/mol
• logS: 1.90523
• SlogP: -9.8798
• Reactive groups: 0

Topological Properties

• Globularity: 0.128618
• Sterimol/B1: 2.44161
• Sterimol/B2: 2.96784
• Sterimol/B3: 6.30873
• Sterimol/B4: 8.02333
• Sterimol/L: 17.0549

Surface and Volume Properties

• Accessible surface: 716.937
• Positive charged surface: 664.603
• Negative charged surface: 52.3339
• Volume: 425.625
• Hydrophobic surface: 303.554
• Hydrophilic surface: 413.383

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 5
• Chiral centers: 14

Drug- and Lead-like Properties

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