PUBCHEM-ZINC06066701

MMsINC code: MMs03519592

• Type: Neutral
• Formula: C₂₁H₂₇FO₅
• SMILES: FC12C(C3CC(C)C(O)(C(O)=O)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C21H27FO5/c1-11-8-15-14-5-4-12-9-13(23)6-7-18(12,2)20(14,22)16(24)10-19(15,3)21(11,27)17(25)26/h6-7,9,11,14-16,24,27H,4-5,8,10H2,1-3H3,(H,25,26)/t11-,14-,15-,16-,18-,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=203.768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.44 g/mol
• logS: -3.04616
• SlogP: 2.8388
• Reactive groups: 1

Topological Properties

• Globularity: 0.146886
• Sterimol/B1: 3.22903
• Sterimol/B2: 3.4559
• Sterimol/B3: 4.31799
• Sterimol/B4: 5.56772
• Sterimol/L: 15.0546

Surface and Volume Properties

• Accessible surface: 531.947
• Positive charged surface: 339.605
• Negative charged surface: 192.342
• Volume: 339.75
• Hydrophobic surface: 307.536
• Hydrophilic surface: 224.411

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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