PUBCHEM-ZINC03766484

MMsINC code: MMs03074922

• Type: Neutral
• Formula: C₂₂H₂₃FN₂O₅
• SMILES: Fc1ccccc1C1N(CCNCCO)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
• InChI: InChI=1/C22H23FN2O5/c1-30-15-8-6-14(7-9-15)20(27)18-19(16-4-2-3-5-17(16)23)25(22(29)21(18)28)12-10-24-11-13-26/h2-9,18-19,24,26H,10-13H2,1H3/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=94.8517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.433 g/mol
• logS: -3.6707
• SlogP: 1.4632
• Reactive groups: 0

Topological Properties

• Globularity: 0.0740925
• Sterimol/B1: 3.87193
• Sterimol/B2: 4.36556
• Sterimol/B3: 4.39376
• Sterimol/B4: 7.8019
• Sterimol/L: 20.4176

Surface and Volume Properties

• Accessible surface: 693.031
• Positive charged surface: 437.279
• Negative charged surface: 255.752
• Volume: 382.875
• Hydrophobic surface: 518.344
• Hydrophilic surface: 174.687

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0
• Oprea's lead like rule: 1