PUBCHEM-ZINC06068029

MMsINC code: MMs03520992

• Type: Neutral
• Formula: C₂₂H₂₇FO₅
• SMILES: FC12C(C3CC(=C)C(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17+,19-,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=178.445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.451 g/mol
• logS: -2.96156
• SlogP: 2.2357
• Reactive groups: 1

Topological Properties

• Globularity: 0.121975
• Sterimol/B1: 2.33944
• Sterimol/B2: 4.40977
• Sterimol/B3: 5.02794
• Sterimol/B4: 5.4796
• Sterimol/L: 15.471

Surface and Volume Properties

• Accessible surface: 560.181
• Positive charged surface: 342.992
• Negative charged surface: 217.19
• Volume: 355.875
• Hydrophobic surface: 304.469
• Hydrophilic surface: 255.712

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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