NCID-ZINC04655123

MMsINC code: MMs02392508

• Type: Neutral
• Formula: C₂₂H₂₈F₂O₅
• SMILES: FC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C
• InChI: InChI=1/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17+,19-,20-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=257.227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.457 g/mol
• logS: -3.30745
• SlogP: 2.6835
• Reactive groups: 1

Topological Properties

• Globularity: 0.334725
• Sterimol/B1: 3.3691
• Sterimol/B2: 3.72243
• Sterimol/B3: 5.2532
• Sterimol/B4: 7.69551
• Sterimol/L: 12.7353

Surface and Volume Properties

• Accessible surface: 543.25
• Positive charged surface: 348.254
• Negative charged surface: 194.996
• Volume: 357.875
• Hydrophobic surface: 297.203
• Hydrophilic surface: 246.047

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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