PUBCHEM-ZINC06162466

MMsINC code: MMs03574999

• Type: Neutral
• Formula: C₂₆H₃₁FN₂O₄
• SMILES: Fc1ccc(cc1)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1cc(C)c(OCCC)cc1
• InChI: InChI=1/C26H31FN2O4/c1-5-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(27)11-8-18)29(26(32)25(22)31)14-6-13-28(3)4/h7-12,16,23,31H,5-6,13-15H2,1-4H3/t23-/m1/s1

Potential Energy
Epot(MMFF94)=98.9602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.542 g/mol
• logS: -4.99707
• SlogP: 4.54842
• Reactive groups: 1

Topological Properties

• Globularity: 0.105176
• Sterimol/B1: 1.969
• Sterimol/B2: 5.25826
• Sterimol/B3: 5.9619
• Sterimol/B4: 8.65009
• Sterimol/L: 19.6024

Surface and Volume Properties

• Accessible surface: 776.577
• Positive charged surface: 536.273
• Negative charged surface: 240.304
• Volume: 444.875
• Hydrophobic surface: 643.65
• Hydrophilic surface: 132.927

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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: 0