CHEMSTAR-ZINC04131525

MMsINC code: MMs01108106

• Type: Neutral
• Formula: C₂₁H₂₆FNO₉
• SMILES: Fc1ccccc1COC1OC(COC(=O)C)C(OC(O)=C)C(OC(=O)C)C1NC(=O)C
• InChI: InChI=1/C21H26FNO9/c1-11(24)23-18-20(31-14(4)27)19(30-13(3)26)17(10-28-12(2)25)32-21(18)29-9-15-7-5-6-8-16(15)22/h5-8,17-21,26H,3,9-10H2,1-2,4H3,(H,23,24)/t17-,18+,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=72.1163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.435 g/mol
• logS: -3.22639
• SlogP: 1.7475
• Reactive groups: 1

Topological Properties

• Globularity: 0.197124
• Sterimol/B1: 2.55007
• Sterimol/B2: 2.58649
• Sterimol/B3: 6.9162
• Sterimol/B4: 11.7582
• Sterimol/L: 16.3473

Surface and Volume Properties

• Accessible surface: 728.145
• Positive charged surface: 433.307
• Negative charged surface: 294.838
• Volume: 405.375
• Hydrophobic surface: 550.639
• Hydrophilic surface: 177.506

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0
• Oprea's lead like rule: 0