PUBCHEM-ZINC06460136

MMsINC code: MMs03748123

• Type: Ionized
• Formula: C₂₃H₂₁FNO₆-
• SMILES: Fc1ccc(cc1)/C(/O)=C/1\C(N(CCCCCC(=O)[O-])C(=O)C\1=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/h5-12,20,26,29H,1-4,13H2,(H,27,28)/p-1/b21-19+/t20-/m0/s1

Potential Energy
Epot(MMFF94)=61.2471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.42 g/mol
• logS: -4.53915
• SlogP: 2.3588
• Reactive groups: 1

Topological Properties

• Globularity: 0.105023
• Sterimol/B1: 2.54877
• Sterimol/B2: 5.28627
• Sterimol/B3: 6.21612
• Sterimol/B4: 7.76492
• Sterimol/L: 19.5183

Surface and Volume Properties

• Accessible surface: 693.842
• Positive charged surface: 386.454
• Negative charged surface: 307.387
• Volume: 387.125
• Hydrophobic surface: 447.952
• Hydrophilic surface: 245.89

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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