IBS-ZINC01761587

MMsINC code: MMs01773154

• Type: Neutral
• Formula: C₂₄H₂₇FN₂O₄
• SMILES: Fc1ccc(cc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccc(OCCC)cc1
• InChI: InChI=1/C24H27FN2O4/c1-4-15-31-19-11-7-16(8-12-19)21-20(22(28)17-5-9-18(25)10-6-17)23(29)24(30)27(21)14-13-26(2)3/h5-12,20-21H,4,13-15H2,1-3H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=92.3565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.488 g/mol
• logS: -4.53317
• SlogP: 3.2231
• Reactive groups: 0

Topological Properties

• Globularity: 0.110477
• Sterimol/B1: 4.29326
• Sterimol/B2: 4.9851
• Sterimol/B3: 5.42491
• Sterimol/B4: 10.6384
• Sterimol/L: 17.6952

Surface and Volume Properties

• Accessible surface: 732.323
• Positive charged surface: 472.314
• Negative charged surface: 260.01
• Volume: 407.875
• Hydrophobic surface: 605.296
• Hydrophilic surface: 127.027

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