PUBCHEM-ZINC03799918

MMsINC code: MMs03076610

• Type: Neutral
• Formula: C₂₉H₂₈FN₃O₄
• SMILES: Fc1ccc(cc1)-c1c2c(nc(C3CC3)c1\C=C\C(O)CC(O)CC(O)=O)n(nc2-c1ccccc1)C
• InChI: InChI=1/C29H28FN3O4/c1-33-29-26(28(32-33)18-5-3-2-4-6-18)25(17-9-11-20(30)12-10-17)23(27(31-29)19-7-8-19)14-13-21(34)15-22(35)16-24(36)37/h2-6,9-14,19,21-22,34-35H,7-8,15-16H2,1H3,(H,36,37)/b14-13+/t21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=138.821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.558 g/mol
• logS: -7.42579
• SlogP: 5.2778
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818853
• Sterimol/B1: 2.98527
• Sterimol/B2: 3.12402
• Sterimol/B3: 4.9935
• Sterimol/B4: 10.7623
• Sterimol/L: 18.5871

Surface and Volume Properties

• Accessible surface: 757.187
• Positive charged surface: 500.791
• Negative charged surface: 252.092
• Volume: 472.5
• Hydrophobic surface: 542.873
• Hydrophilic surface: 214.314

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