FDA-ZINC03831271

MMsINC code: MMs01727193

• Type: Neutral
• Formula: C₂₂H₂₉FO₅
• SMILES: FC1C2=CC(=O)C=CC2(C2C(C3CC(C)C(O)(C(=O)CO)C3(CC2O)C)C1)C
• InChI: InChI=1/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17+,19-,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=239.544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.467 g/mol
• logS: -3.37354
• SlogP: 2.1715
• Reactive groups: 1

Topological Properties

• Globularity: 0.333207
• Sterimol/B1: 3.37838
• Sterimol/B2: 3.70357
• Sterimol/B3: 5.25724
• Sterimol/B4: 7.68837
• Sterimol/L: 12.7466

Surface and Volume Properties

• Accessible surface: 541.909
• Positive charged surface: 361.836
• Negative charged surface: 180.073
• Volume: 355.5
• Hydrophobic surface: 310.788
• Hydrophilic surface: 231.121

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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