PUBCHEM-ZINC03938673

MMsINC code: MMs03084884

• Type: Neutral
• Formula: C₂₂H₂₇ClF₂O₅
• SMILES: ClC1=CC2(C(=CC1=O)C(F)CC1C3CC(C)C(O)(C(=O)CO)C3(CC(O)C12F)C)C
• InChI: InChI=1/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=203.629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.902 g/mol
• logS: -4.13828
• SlogP: 3.3589
• Reactive groups: 1

Topological Properties

• Globularity: 0.140382
• Sterimol/B1: 2.5331
• Sterimol/B2: 3.03094
• Sterimol/B3: 4.67921
• Sterimol/B4: 7.43433
• Sterimol/L: 15.5129

Surface and Volume Properties

• Accessible surface: 581.235
• Positive charged surface: 320.394
• Negative charged surface: 260.841
• Volume: 378.5
• Hydrophobic surface: 333.091
• Hydrophilic surface: 248.144

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