PUBCHEM-ZINC06460136

MMsINC code: MMs03748116

• Type: Neutral
• Formula: C₂₃H₂₂FNO₆
• SMILES: Fc1ccc(cc1)C(=O)C1C(N(CCCCCC(O)=O)C(=O)C1=O)c1ccc(O)cc1
• InChI: InChI=1/C23H22FNO6/c24-16-9-5-15(6-10-16)21(29)19-20(14-7-11-17(26)12-8-14)25(23(31)22(19)30)13-3-1-2-4-18(27)28/h5-12,19-20,26H,1-4,13H2,(H,27,28)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=64.2775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.428 g/mol
• logS: -4.17704
• SlogP: 3.2233
• Reactive groups: 0

Topological Properties

• Globularity: 0.097674
• Sterimol/B1: 2.80301
• Sterimol/B2: 5.37701
• Sterimol/B3: 6.53972
• Sterimol/B4: 7.68734
• Sterimol/L: 19.6327

Surface and Volume Properties

• Accessible surface: 696.19
• Positive charged surface: 387.298
• Negative charged surface: 308.892
• Volume: 388.875
• Hydrophobic surface: 451.949
• Hydrophilic surface: 244.241

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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