PUBCHEM-ZINC01070099

MMsINC code: MMs02763855

• Type: Neutral
• Formula: C₂₁H₂₇FO₆
• SMILES: FC12C(C3CC(O)C(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14+,15-,16+,18-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=221.688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.439 g/mol
• logS: -2.57305
• SlogP: 1.0404
• Reactive groups: 1

Topological Properties

• Globularity: 0.295426
• Sterimol/B1: 3.56344
• Sterimol/B2: 3.62635
• Sterimol/B3: 6.20104
• Sterimol/B4: 6.34656
• Sterimol/L: 14.0816

Surface and Volume Properties

• Accessible surface: 539.594
• Positive charged surface: 360.112
• Negative charged surface: 179.482
• Volume: 348.875
• Hydrophobic surface: 276.217
• Hydrophilic surface: 263.377

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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