NCID-ZINC05179686

MMsINC code: MMs02446086

• Type: Neutral
• Formula: C₁₆H₂₂FN₅O₁₂
• SMILES: FC1=CN(C2OC(C(NC(=O)C(N)C(O)C(O)COC(=O)N)C(O)=O)C(O)C2O)C(=O)NC1=O
• InChI: InChI=1/C16H22FN5O12/c17-3-1-22(16(32)21-11(3)27)13-9(26)8(25)10(34-13)6(14(29)30)20-12(28)5(18)7(24)4(23)2-33-15(19)31/h1,4-10,13,23-26H,2,18H2,(H2,19,31)(H,20,28)(H,29,30)(H,21,27,32)/t4-,5-,6+,7-,8+,9+,10+,13+/m1/s1

Potential Energy
Epot(MMFF94)=114.992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.373 g/mol
• logS: -0.2735
• SlogP: -5.3815
• Reactive groups: 0

Topological Properties

• Globularity: 0.169414
• Sterimol/B1: 3.65693
• Sterimol/B2: 5.02424
• Sterimol/B3: 6.56732
• Sterimol/B4: 7.39532
• Sterimol/L: 15.0309

Surface and Volume Properties

• Accessible surface: 682.885
• Positive charged surface: 436.502
• Negative charged surface: 246.383
• Volume: 379.5
• Hydrophobic surface: 194.076
• Hydrophilic surface: 488.809

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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