PUBCHEM-ZINC06031578

MMsINC code: MMs03504151

• Type: Neutral
• Formula: C₂₂H₂₇FO₅
• SMILES: FC1C2=CC(=O)C=CC2(C2C(C3CC(C)C(C(=O)C(O)=O)C3(CC2O)C)C1)C
• InChI: InChI=1/C22H27FO5/c1-10-6-13-12-8-15(23)14-7-11(24)4-5-21(14,2)18(12)16(25)9-22(13,3)17(10)19(26)20(27)28/h4-5,7,10,12-13,15-18,25H,6,8-9H2,1-3H3,(H,27,28)/t10-,12-,13+,15+,16+,17-,18-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=169.881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.451 g/mol
• logS: -4.78474
• SlogP: 3.1489
• Reactive groups: 1

Topological Properties

• Globularity: 0.162823
• Sterimol/B1: 2.55433
• Sterimol/B2: 2.76666
• Sterimol/B3: 5.33293
• Sterimol/B4: 7.16766
• Sterimol/L: 15.5049

Surface and Volume Properties

• Accessible surface: 557.72
• Positive charged surface: 334.767
• Negative charged surface: 222.954
• Volume: 353.5
• Hydrophobic surface: 297.299
• Hydrophilic surface: 260.421

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