FDA-ZINC03830852

MMsINC code: MMs01726767

• Type: Neutral
• Formula: C₂₁H₂₉FO₅
• SMILES: FC12C(C3CCC(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15+,16-,18-,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=186.188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.456 g/mol
• logS: -2.55523
• SlogP: 2.2936
• Reactive groups: 1

Topological Properties

• Globularity: 0.193205
• Sterimol/B1: 2.58009
• Sterimol/B2: 3.98398
• Sterimol/B3: 4.68823
• Sterimol/B4: 6.31317
• Sterimol/L: 14.1237

Surface and Volume Properties

• Accessible surface: 548.16
• Positive charged surface: 372.854
• Negative charged surface: 175.306
• Volume: 347.625
• Hydrophobic surface: 336.41
• Hydrophilic surface: 211.75

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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