AURORAFEINCHEMIE-ZINC06664088

MMsINC code: MMs00477267

• Type: Neutral
• Formula: C₂₂H₃₁FN₂O₄
• SMILES: Fc1ccc(cc1)C(=O)NC(C(C)C)C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C22H31FN2O4/c1-13(2)20(25-21(27)16-8-10-17(23)11-9-16)22(28)29-12-19(26)24-18-7-5-6-14(3)15(18)4/h8-11,13-15,18,20H,5-7,12H2,1-4H3,(H,24,26)(H,25,27)/t14-,15-,18+,20+/m1/s1

Potential Energy
Epot(MMFF94)=102.19 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.498 g/mol
• logS: -5.32561
• SlogP: 3.0642
• Reactive groups: 0

Topological Properties

• Globularity: 0.0281872
• Sterimol/B1: 2.34609
• Sterimol/B2: 3.30383
• Sterimol/B3: 4.42074
• Sterimol/B4: 6.41898
• Sterimol/L: 21.7608

Surface and Volume Properties

• Accessible surface: 703.015
• Positive charged surface: 450.088
• Negative charged surface: 252.927
• Volume: 394
• Hydrophobic surface: 541.893
• Hydrophilic surface: 161.122

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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