AURORAFEINCHEMIE-ZINC04026891

MMsINC code: MMs00461939

• Type: Neutral
• Formula: C₁₉H₂₉FO₃
• SMILES: FC12C(C3CCC(=O)C3(CC1O)C)CCC1CC(O)CCC12C
• InChI: InChI=1/C19H29FO3/c1-17-10-16(23)19(20)14(13(17)5-6-15(17)22)4-3-11-9-12(21)7-8-18(11,19)2/h11-14,16,21,23H,3-10H2,1-2H3/t11-,12+,13+,14+,16-,17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=124.891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.436 g/mol
• logS: -2.50896
• SlogP: 3.4419
• Reactive groups: 0

Topological Properties

• Globularity: 0.203273
• Sterimol/B1: 2.64469
• Sterimol/B2: 4.29403
• Sterimol/B3: 5.1967
• Sterimol/B4: 5.24623
• Sterimol/L: 13.1181

Surface and Volume Properties

• Accessible surface: 481.504
• Positive charged surface: 339.809
• Negative charged surface: 141.695
• Volume: 309.5
• Hydrophobic surface: 330.951
• Hydrophilic surface: 150.553

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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