NCID-ZINC04777710

MMsINC code: MMs02404919

• Type: Neutral
• Formula: C₂₁H₂₉FO₂
• SMILES: FC1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
• InChI: InChI=1/C21H29FO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3/t14-,15-,16+,17-,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=120.879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.459 g/mol
• logS: -5.20357
• SlogP: 5.0914
• Reactive groups: 1

Topological Properties

• Globularity: 0.155685
• Sterimol/B1: 2.16294
• Sterimol/B2: 3.68893
• Sterimol/B3: 4.23063
• Sterimol/B4: 6.52401
• Sterimol/L: 14.0101

Surface and Volume Properties

• Accessible surface: 518.807
• Positive charged surface: 332.204
• Negative charged surface: 186.603
• Volume: 328.625
• Hydrophobic surface: 387.94
• Hydrophilic surface: 130.867

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1