NCID-ZINC04792464

MMsINC code: MMs02406783

• Type: Neutral
• Formula: C₁₉H₂₇FO₂
• SMILES: FC1CC2(C3C(C4CCC(O)C4(CC3)C)CCC2=CC1=O)C
• InChI: InChI=1/C19H27FO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h9,12-15,17,22H,3-8,10H2,1-2H3/t12-,13+,14-,15-,17+,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=101.123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.421 g/mol
• logS: -4.59239
• SlogP: 4.2471
• Reactive groups: 1

Topological Properties

• Globularity: 0.202788
• Sterimol/B1: 2.09453
• Sterimol/B2: 2.86435
• Sterimol/B3: 5.50771
• Sterimol/B4: 5.5801
• Sterimol/L: 13.3564

Surface and Volume Properties

• Accessible surface: 487.222
• Positive charged surface: 333.387
• Negative charged surface: 153.836
• Volume: 299.625
• Hydrophobic surface: 339.072
• Hydrophilic surface: 148.15

Pharmacophoric Properties

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