PUBCHEM-ZINC05220872

MMsINC code: MMs03224929

• Type: Neutral
• Formula: C₁₈H₂₁FN₂O₁₁
• SMILES: FC1=CN(C2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)C(=O)NC1=O
• InChI: InChI=1/C18H21FN2O11/c1-7(22)28-6-12-13(29-8(2)23)14(30-9(3)24)15(31-10(4)25)17(32-12)21-5-11(19)16(26)20-18(21)27/h5,12-15,17H,6H2,1-4H3,(H,20,26,27)/t12-,13-,14+,15+,17-/m1/s1

Potential Energy
Epot(MMFF94)=50.038 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.367 g/mol
• logS: -2.53063
• SlogP: -0.4589
• Reactive groups: 0

Topological Properties

• Globularity: 0.18916
• Sterimol/B1: 2.26195
• Sterimol/B2: 4.01584
• Sterimol/B3: 5.06481
• Sterimol/B4: 11.5478
• Sterimol/L: 13.7068

Surface and Volume Properties

• Accessible surface: 690.887
• Positive charged surface: 385.989
• Negative charged surface: 304.898
• Volume: 374.125
• Hydrophobic surface: 446.402
• Hydrophilic surface: 244.485

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0