NCID-ZINC04744001

MMsINC code: MMs02399741

• Type: Neutral
• Formula: C₂₁H₂₉FO₃
• SMILES: FC12C(C3CCC(O)(C)C3(CC1=O)C)CC(C1=CC(=O)CCC12C)C
• InChI: InChI=1/C21H29FO3/c1-12-9-16-14-6-8-20(4,25)19(14,3)11-17(24)21(16,22)18(2)7-5-13(23)10-15(12)18/h10,12,14,16,25H,5-9,11H2,1-4H3/t12-,14-,16-,18-,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=144.875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.458 g/mol
• logS: -3.48289
• SlogP: 4.2063
• Reactive groups: 1

Topological Properties

• Globularity: 0.143438
• Sterimol/B1: 2.42267
• Sterimol/B2: 3.58177
• Sterimol/B3: 3.7705
• Sterimol/B4: 7.59362
• Sterimol/L: 14.252

Surface and Volume Properties

• Accessible surface: 516.344
• Positive charged surface: 336.017
• Negative charged surface: 180.326
• Volume: 333.375
• Hydrophobic surface: 339.79
• Hydrophilic surface: 176.554

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