PHARMEK-ZINC01859103

MMsINC code: MMs02623264

• Type: Neutral
• Formula: C₃₄H₃₅FN₂O₅
• SMILES: Fc1ccc(cc1)C1CC(=O)C2=C(Nc3c(N(C(=O)CCC(O)=O)C2c2ccc(OCCCCC)cc2)cccc3)C1
• InChI: InChI=1/C34H35FN2O5/c1-2-3-6-19-42-26-15-11-23(12-16-26)34-33-28(20-24(21-30(33)38)22-9-13-25(35)14-10-22)36-27-7-4-5-8-29(27)37(34)31(39)17-18-32(40)41/h4-5,7-16,24,34,36H,2-3,6,17-21H2,1H3,(H,40,41)/t24-,34-/m0/s1

Potential Energy
Epot(MMFF94)=152.636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.661 g/mol
• logS: -7.38756
• SlogP: 7.2556
• Reactive groups: 1

Topological Properties

• Globularity: 0.127057
• Sterimol/B1: 4.58569
• Sterimol/B2: 6.52419
• Sterimol/B3: 6.83186
• Sterimol/B4: 11.7375
• Sterimol/L: 20.956

Surface and Volume Properties

• Accessible surface: 903.924
• Positive charged surface: 576.562
• Negative charged surface: 327.363
• Volume: 538.5
• Hydrophobic surface: 710.226
• Hydrophilic surface: 193.698

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0