NCID-ZINC04691935

MMsINC code: MMs02393567

• Type: Neutral
• Formula: C₂₂H₂₉FO₅
• SMILES: FC12C(C3CCC(O)(C(=O)CO)C3(CC1O)C)CC(C1=CC(=O)C=CC12C)C
• InChI: InChI=1/C22H29FO5/c1-12-8-16-14-5-7-21(28,18(27)11-24)20(14,3)10-17(26)22(16,23)19(2)6-4-13(25)9-15(12)19/h4,6,9,12,14,16-17,24,26,28H,5,7-8,10-11H2,1-3H3/t12-,14-,16-,17-,19-,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=201.407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.467 g/mol
• logS: -3.49258
• SlogP: 2.3156
• Reactive groups: 1

Topological Properties

• Globularity: 0.121089
• Sterimol/B1: 2.47302
• Sterimol/B2: 3.43545
• Sterimol/B3: 4.00428
• Sterimol/B4: 7.43062
• Sterimol/L: 15.7297

Surface and Volume Properties

• Accessible surface: 555.439
• Positive charged surface: 361.398
• Negative charged surface: 194.04
• Volume: 359.375
• Hydrophobic surface: 319.404
• Hydrophilic surface: 236.035

Pharmacophoric Properties

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