MICROSOURCE-ZINC03977801

MMsINC code: MMs02188382

• Type: Neutral
• Formula: C₂₄H₃₂ClFO₅
• SMILES: ClCC(=O)C12OC(OC1CC1C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C)(C)C
• InChI: InChI=1/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19-,21+,22+,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=181.919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.966 g/mol
• logS: -4.66832
• SlogP: 4.3092
• Reactive groups: 1

Topological Properties

• Globularity: 0.308657
• Sterimol/B1: 2.17436
• Sterimol/B2: 4.10189
• Sterimol/B3: 4.55531
• Sterimol/B4: 8.04155
• Sterimol/L: 14.5196

Surface and Volume Properties

• Accessible surface: 583.332
• Positive charged surface: 352.281
• Negative charged surface: 231.05
• Volume: 409.375
• Hydrophobic surface: 374.184
• Hydrophilic surface: 209.148

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0