PUBCHEM-ZINC06499911

MMsINC code: MMs03769354

• Type: Neutral
• Formula: C₁₉H₂₃FO₂
• SMILES: FCC1(O)CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C
• InChI: InChI=1/C19H23FO2/c1-18-8-6-15-14-5-3-13(21)10-12(14)2-4-16(15)17(18)7-9-19(18,22)11-20/h6,8,10,16-17,22H,2-5,7,9,11H2,1H3/t16-,17+,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=107.309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.389 g/mol
• logS: -3.16711
• SlogP: 3.669
• Reactive groups: 1

Topological Properties

• Globularity: 0.114354
• Sterimol/B1: 2.09249
• Sterimol/B2: 4.1378
• Sterimol/B3: 4.46315
• Sterimol/B4: 5.4267
• Sterimol/L: 14.452

Surface and Volume Properties

• Accessible surface: 494.039
• Positive charged surface: 324.313
• Negative charged surface: 169.726
• Volume: 290.25
• Hydrophobic surface: 362.29
• Hydrophilic surface: 131.749

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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