PUBCHEM-ZINC03934553

MMsINC code: MMs03084820

• Type: Neutral
• Formula: C₃₁H₃₂FN₃O₄
• SMILES: Fc1ccc(cc1)-c1c2c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(O)=O)n(nc2C1CC1)-c1ccccc1
• InChI: InChI=1/C31H32FN3O4/c1-18(2)29-25(15-14-23(36)16-24(37)17-26(38)39)27(19-10-12-21(32)13-11-19)28-30(20-8-9-20)34-35(31(28)33-29)22-6-4-3-5-7-22/h3-7,10-15,18,20,23-24,36-37H,8-9,16-17H2,1-2H3,(H,38,39)/b15-14+/t23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=154.456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.612 g/mol
• logS: -7.5714
• SlogP: 5.8272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0800662
• Sterimol/B1: 2.45394
• Sterimol/B2: 3.14438
• Sterimol/B3: 5.14906
• Sterimol/B4: 10.8189
• Sterimol/L: 20.7103

Surface and Volume Properties

• Accessible surface: 836.023
• Positive charged surface: 497.151
• Negative charged surface: 333.061
• Volume: 506.25
• Hydrophobic surface: 591.836
• Hydrophilic surface: 244.187

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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