PUBCHEM-ZINC06546213

MMsINC code: MMs03789519

• Type: Neutral
• Formula: C₂₉H₃₂FN₃O₄
• SMILES: Fc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)CC(OCC)=O)C(=O)NC1CCCCC1
• InChI: InChI=1/C29H32FN3O4/c1-2-37-26(34)19-33(29(36)25-18-17-24(32-25)20-9-5-3-6-10-20)27(21-13-15-22(30)16-14-21)28(35)31-23-11-7-4-8-12-23/h3,5-6,9-10,13-18,23,27,32H,2,4,7-8,11-12,19H2,1H3,(H,31,35)/t27-/m0/s1

Potential Energy
Epot(MMFF94)=141.5 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.59 g/mol
• logS: -6.85831
• SlogP: 5.1118
• Reactive groups: 1

Topological Properties

• Globularity: 0.128118
• Sterimol/B1: 2.26977
• Sterimol/B2: 3.99845
• Sterimol/B3: 6.86361
• Sterimol/B4: 8.42243
• Sterimol/L: 19.0515

Surface and Volume Properties

• Accessible surface: 765.703
• Positive charged surface: 459.812
• Negative charged surface: 305.891
• Volume: 483.875
• Hydrophobic surface: 660.444
• Hydrophilic surface: 105.259

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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