PUBCHEM-ZINC03920719

MMsINC code: MMs03084612

• Type: Neutral
• Formula: C₃₃H₃₅FN₂O₅
• SMILES: Fc1ccc(cc1)-c1n(CCC(O)CC(O)CC(O)=O)c(C(C)C)c(C(=O)Nc2ccccc2)c1-c1ccccc1
• InChI: InChI=1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=125.074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.65 g/mol
• logS: -7.40179
• SlogP: 6.58
• Reactive groups: 0

Topological Properties

• Globularity: 0.0945138
• Sterimol/B1: 2.31665
• Sterimol/B2: 3.72624
• Sterimol/B3: 7.0261
• Sterimol/B4: 10.2413
• Sterimol/L: 21.3581

Surface and Volume Properties

• Accessible surface: 867.061
• Positive charged surface: 517.87
• Negative charged surface: 349.191
• Volume: 541.25
• Hydrophobic surface: 654.657
• Hydrophilic surface: 212.404

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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