IBS-ZINC04870529

MMsINC code: MMs01903273

• Type: Neutral
• Formula: C₂₃H₂₅FN₂O₄
• SMILES: Fc1ccc(cc1)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1cc(OC)ccc1
• InChI: InChI=1/C23H25FN2O4/c1-25(2)12-5-13-26-20(16-6-4-7-18(14-16)30-3)19(22(28)23(26)29)21(27)15-8-10-17(24)11-9-15/h4,6-11,14,19-20H,5,12-13H2,1-3H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=88.2538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.461 g/mol
• logS: -4.20596
• SlogP: 2.833
• Reactive groups: 0

Topological Properties

• Globularity: 0.162157
• Sterimol/B1: 3.5588
• Sterimol/B2: 3.74099
• Sterimol/B3: 5.2086
• Sterimol/B4: 9.1356
• Sterimol/L: 17.7126

Surface and Volume Properties

• Accessible surface: 697.703
• Positive charged surface: 457.707
• Negative charged surface: 239.996
• Volume: 393.5
• Hydrophobic surface: 588.515
• Hydrophilic surface: 109.188

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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