FDA-ZINC08101080

MMsINC code: MMs01727583

• Type: Neutral
• Formula: C₂₁H₄₁N₇O₁₂
• SMILES: O1C(CO)C(O)C(O)C(NC)C1OC1C(O)(CO)C(OC1OC1C(NC(N)=N)C(O)C(NC(N)=N)C(O)C1O)C
• InChI: InChI=1/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6+,7+,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18+,21-/m1/s1

Potential Energy
Epot(MMFF94)=188.899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.596 g/mol
• logS: 0.51601
• SlogP: -7.94836
• Reactive groups: 0

Topological Properties

• Globularity: 0.212873
• Sterimol/B1: 2.19091
• Sterimol/B2: 4.44303
• Sterimol/B3: 6.02304
• Sterimol/B4: 10.6152
• Sterimol/L: 15.1927

Surface and Volume Properties

• Accessible surface: 763.268
• Positive charged surface: 615.886
• Negative charged surface: 147.382
• Volume: 496
• Hydrophobic surface: 280.855
• Hydrophilic surface: 482.413

Pharmacophoric Properties

• Hydrogen bond donors: 15
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 15

Drug- and Lead-like Properties

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