NCID-ZINC05082274

MMsINC code: MMs02438001

• Type: Neutral
• Formula: C₂₂H₂₉FO₃
• SMILES: FC12C(C3CCC(C(=O)C)C3(CC1=O)C)CC(C1=CC(=O)CCC12C)C
• InChI: InChI=1/C22H29FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18H,5-9,11H2,1-4H3/t12-,15-,16+,18+,20+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=184.023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.469 g/mol
• logS: -4.08031
• SlogP: 4.6605
• Reactive groups: 1

Topological Properties

• Globularity: 0.263289
• Sterimol/B1: 2.51086
• Sterimol/B2: 2.62697
• Sterimol/B3: 5.83047
• Sterimol/B4: 6.59522
• Sterimol/L: 13.2244

Surface and Volume Properties

• Accessible surface: 505.583
• Positive charged surface: 325.161
• Negative charged surface: 180.422
• Volume: 338.5
• Hydrophobic surface: 381.311
• Hydrophilic surface: 124.272

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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