PUBCHEM-ZINC04212688

MMsINC code: MMs03101604

• Type: Neutral
• Formula: C₂₂H₂₇F₃O₅
• SMILES: FC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CC(F)(F)C1=CC(=O)C=CC12C
• InChI: InChI=1/C22H27F3O5/c1-11-6-13-14-8-20(23,24)15-7-12(27)4-5-18(15,2)21(14,25)16(28)9-19(13,3)22(11,30)17(29)10-26/h4-5,7,11,13-14,16,26,28,30H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=201.921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.447 g/mol
• logS: -3.6871
• SlogP: 2.9807
• Reactive groups: 1

Topological Properties

• Globularity: 0.140833
• Sterimol/B1: 2.43746
• Sterimol/B2: 2.52894
• Sterimol/B3: 4.82305
• Sterimol/B4: 7.08897
• Sterimol/L: 15.5085

Surface and Volume Properties

• Accessible surface: 561.571
• Positive charged surface: 322.238
• Negative charged surface: 239.334
• Volume: 365
• Hydrophobic surface: 285.491
• Hydrophilic surface: 276.08

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