NCID-ZINC05888694

MMsINC code: MMs02510272

• Type: Neutral
• Formula: C₁₈H₂₈FN₅O₉
• SMILES: FC1=CN(C(=O)NCCCCCCNC(=O)NC2C(O)C(O)C(OC2O)CO)C(=O)NC1=O
• InChI: InChI=1/C18H28FN5O9/c19-9-7-24(18(32)23-14(9)28)17(31)21-6-4-2-1-3-5-20-16(30)22-11-13(27)12(26)10(8-25)33-15(11)29/h7,10-13,15,25-27,29H,1-6,8H2,(H,21,31)(H2,20,22,30)(H,23,28,32)/t10-,11-,12+,13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=52.3565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.446 g/mol
• logS: -1.10775
• SlogP: -2.1729
• Reactive groups: 1

Topological Properties

• Globularity: 0.0160632
• Sterimol/B1: 3.13429
• Sterimol/B2: 3.3855
• Sterimol/B3: 3.83612
• Sterimol/B4: 5.31147
• Sterimol/L: 26.3144

Surface and Volume Properties

• Accessible surface: 773.102
• Positive charged surface: 539.842
• Negative charged surface: 233.26
• Volume: 404
• Hydrophobic surface: 373.042
• Hydrophilic surface: 400.06

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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