PUBCHEM-ZINC03872593

MMsINC code: MMs03081357

• 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)=154.106 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: 0.176409
• Sterimol/B1: 2.00793
• Sterimol/B2: 4.24008
• Sterimol/B3: 4.61132
• Sterimol/B4: 5.82729
• Sterimol/L: 14.9606

Surface and Volume Properties

• Accessible surface: 536.269
• Positive charged surface: 343.173
• Negative charged surface: 193.095
• Volume: 341.875
• Hydrophobic surface: 301.921
• Hydrophilic surface: 234.348

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