NCID-ZINC04691931

MMsINC code: MMs02393563

• Type: Neutral
• Formula: C₂₁H₂₉FO₃
• SMILES: FCC(=O)C1CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C
• InChI: InChI=1/C21H29FO3/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=155.392 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.458 g/mol
• logS: -4.36037
• SlogP: 3.6439
• Reactive groups: 1

Topological Properties

• Globularity: 0.117501
• Sterimol/B1: 2.02984
• Sterimol/B2: 3.25353
• Sterimol/B3: 5.02204
• Sterimol/B4: 5.32052
• Sterimol/L: 15.6546

Surface and Volume Properties

• Accessible surface: 529.743
• Positive charged surface: 359.628
• Negative charged surface: 170.115
• Volume: 333.25
• Hydrophobic surface: 367.843
• Hydrophilic surface: 161.9

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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