PUBCHEM-ZINC06500129

MMsINC code: MMs03769594

• Type: Neutral
• Formula: C₂₀H₂₃FO₂
• SMILES: FC1CC2C3C(CCC2(C)C1(O)C#C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=118.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.4 g/mol
• logS: -5.25896
• SlogP: 3.98048
• Reactive groups: 0

Topological Properties

• Globularity: 0.110506
• Sterimol/B1: 2.25837
• Sterimol/B2: 3.41669
• Sterimol/B3: 4.85484
• Sterimol/B4: 5.08761
• Sterimol/L: 15.188

Surface and Volume Properties

• Accessible surface: 513.551
• Positive charged surface: 317.758
• Negative charged surface: 195.794
• Volume: 304.25
• Hydrophobic surface: 383.129
• Hydrophilic surface: 130.422

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1