PUBCHEM-ZINC03927667

MMsINC code: MMs03084741

• Type: Neutral
• Formula: C₂₂H₂₉FO₄
• SMILES: FC1C2=CC(=O)CCC2(C=2C(C3CC(C)C(O)(C(=O)CO)C3(CC=2)C)C1)C
• InChI: InChI=1/C22H29FO4/c1-12-8-16-14-10-18(23)17-9-13(25)4-6-20(17,2)15(14)5-7-21(16,3)22(12,27)19(26)11-24/h5,9,12,14,16,18,24,27H,4,6-8,10-11H2,1-3H3/t12-,14-,16+,18+,20-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=128.644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.468 g/mol
• logS: -2.95333
• SlogP: 3.3448
• Reactive groups: 1

Topological Properties

• Globularity: 0.128789
• Sterimol/B1: 2.50729
• Sterimol/B2: 2.81106
• Sterimol/B3: 4.73738
• Sterimol/B4: 7.44075
• Sterimol/L: 14.7866

Surface and Volume Properties

• Accessible surface: 557.19
• Positive charged surface: 352.497
• Negative charged surface: 204.693
• Volume: 353.875
• Hydrophobic surface: 331.086
• Hydrophilic surface: 226.104

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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