PUBCHEM-ZINC03799921

MMsINC code: MMs03076612

• Type: Neutral
• Formula: C₂₇H₃₂FN₃O₄
• SMILES: Fc1ccc(cc1)-c1c2c(nc(C3CC3)c1\C=C\C(O)CC(O)CC(O)=O)n(nc2C)C(C)(C)C
• InChI: InChI=1/C27H32FN3O4/c1-15-23-24(16-7-9-18(28)10-8-16)21(12-11-19(32)13-20(33)14-22(34)35)25(17-5-6-17)29-26(23)31(30-15)27(2,3)4/h7-12,17,19-20,32-33H,5-6,13-14H2,1-4H3,(H,34,35)/b12-11+/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=121.187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.568 g/mol
• logS: -6.32563
• SlogP: 5.08952
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697086
• Sterimol/B1: 3.45834
• Sterimol/B2: 3.77501
• Sterimol/B3: 4.46153
• Sterimol/B4: 9.61064
• Sterimol/L: 19.8505

Surface and Volume Properties

• Accessible surface: 762.769
• Positive charged surface: 488.591
• Negative charged surface: 268.899
• Volume: 466.25
• Hydrophobic surface: 509.152
• Hydrophilic surface: 253.617

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: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0