PUBCHEM-ZINC03872591

MMsINC code: MMs03081355

• Type: Neutral
• Formula: C₂₁H₂₇FO₅
• SMILES: FC1C2=CC(=O)C=CC2(C2C(C3CCC(O)(C(=O)CO)C3(CC2O)C)C1)C
• InChI: InChI=1/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13+,15+,16+,18+,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=149.934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.44 g/mol
• logS: -3.17177
• SlogP: 1.9255
• Reactive groups: 1

Topological Properties

• Globularity: 0.16785
• Sterimol/B1: 1.99357
• Sterimol/B2: 4.4986
• Sterimol/B3: 4.7521
• Sterimol/B4: 5.8438
• Sterimol/L: 14.9526

Surface and Volume Properties

• Accessible surface: 542.272
• Positive charged surface: 345.596
• Negative charged surface: 196.676
• Volume: 344.75
• Hydrophobic surface: 294.794
• Hydrophilic surface: 247.478

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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