NCID-ZINC04946145

MMsINC code: MMs02417818

• Type: Neutral
• Formula: C₂₁H₂₉FO₂
• SMILES: FC1C2C3C(CCC2(C)C(C1)C(=O)C)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C21H29FO2/c1-12(23)17-11-18(22)19-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=126.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.459 g/mol
• logS: -5.19717
• SlogP: 5.0914
• Reactive groups: 1

Topological Properties

• Globularity: 0.144449
• Sterimol/B1: 2.76873
• Sterimol/B2: 3.49661
• Sterimol/B3: 4.62043
• Sterimol/B4: 5.74404
• Sterimol/L: 14.9827

Surface and Volume Properties

• Accessible surface: 520.713
• Positive charged surface: 344.83
• Negative charged surface: 175.883
• Volume: 329
• Hydrophobic surface: 404.678
• Hydrophilic surface: 116.035

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