NCID-ZINC04428385

MMsINC code: MMs02386768

• Type: Neutral
• Formula: C₂₁H₂₇FO₅
• SMILES: FC12C(C3CCC(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C21H27FO5/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/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16-,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=198.51 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.44 g/mol
• logS: -2.97736
• SlogP: 2.0696
• Reactive groups: 1

Topological Properties

• Globularity: 0.134927
• Sterimol/B1: 2.36603
• Sterimol/B2: 4.3867
• Sterimol/B3: 5.11701
• Sterimol/B4: 5.19746
• Sterimol/L: 15.643

Surface and Volume Properties

• Accessible surface: 542.362
• Positive charged surface: 357.575
• Negative charged surface: 184.787
• Volume: 341.625
• Hydrophobic surface: 320.751
• Hydrophilic surface: 221.611

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