MICROSOURCE-ZINC03983935

MMsINC code: MMs02189614

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=181.836 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: 0.200399
• Sterimol/B1: 2.52412
• Sterimol/B2: 2.8408
• Sterimol/B3: 5.72855
• Sterimol/B4: 6.96766
• Sterimol/L: 16.0599

Surface and Volume Properties

• Accessible surface: 559.829
• Positive charged surface: 348.534
• Negative charged surface: 211.295
• Volume: 363.375
• Hydrophobic surface: 306.681
• Hydrophilic surface: 253.148

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