AURORAFEINCHEMIE-ZINC03407954

MMsINC code: MMs00456213

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₅
• SMILES: o1cccc1C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C16H24N2O5/c1-9(2)8-11(16(21)22)17-15(20)13(10(3)4)18-14(19)12-6-5-7-23-12/h5-7,9-11,13H,8H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=65.4791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.377 g/mol
• logS: -3.74116
• SlogP: 1.6495
• Reactive groups: 0

Topological Properties

• Globularity: 0.122501
• Sterimol/B1: 2.2868
• Sterimol/B2: 3.17475
• Sterimol/B3: 5.88754
• Sterimol/B4: 7.38258
• Sterimol/L: 15.7577

Surface and Volume Properties

• Accessible surface: 582.343
• Positive charged surface: 357.977
• Negative charged surface: 224.366
• Volume: 313.625
• Hydrophobic surface: 365.625
• Hydrophilic surface: 216.718

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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