PUBCHEM-ZINC06159051

MMsINC code: MMs03570157

• Type: Neutral
• Formula: C₂₁H₂₉FO₄
• SMILES: FC1C2=CC(=O)CCC2(C2C(C3CCC(O)(C(=O)C)C3(CC2O)C)C1)C
• InChI: InChI=1/C21H29FO4/c1-11(23)21(26)7-5-14-13-9-16(22)15-8-12(24)4-6-19(15,2)18(13)17(25)10-20(14,21)3/h8,13-14,16-18,25-26H,4-7,9-10H2,1-3H3/t13-,14+,16+,17+,18+,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=147.569 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.457 g/mol
• logS: -2.95954
• SlogP: 3.1771
• Reactive groups: 1

Topological Properties

• Globularity: 0.159425
• Sterimol/B1: 2.9446
• Sterimol/B2: 3.39709
• Sterimol/B3: 4.51115
• Sterimol/B4: 6.45126
• Sterimol/L: 14.0492

Surface and Volume Properties

• Accessible surface: 532.871
• Positive charged surface: 338.59
• Negative charged surface: 194.281
• Volume: 341.25
• Hydrophobic surface: 345.435
• Hydrophilic surface: 187.436

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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