AURORAFEINCHEMIE-ZINC04084770

MMsINC code: MMs00467874

• Type: Neutral
• Formula: C₂₃H₂₄N₂O₅
• SMILES: O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(C)C)C(=O)NCCCC(O)=O
• InChI: InChI=1/C23H24N2O5/c1-13(2)20(23(30)24-12-6-11-18(26)27)25-22(29)17-10-5-9-16-19(17)14-7-3-4-8-15(14)21(16)28/h3-5,7-10,13,20H,6,11-12H2,1-2H3,(H,24,30)(H,25,29)(H,26,27)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=95.3406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.454 g/mol
• logS: -5.36755
• SlogP: 2.6334
• Reactive groups: 0

Topological Properties

• Globularity: 0.0913872
• Sterimol/B1: 2.21636
• Sterimol/B2: 3.4699
• Sterimol/B3: 6.41547
• Sterimol/B4: 8.5086
• Sterimol/L: 19.5811

Surface and Volume Properties

• Accessible surface: 688.469
• Positive charged surface: 407.345
• Negative charged surface: 269.651
• Volume: 386.875
• Hydrophobic surface: 452.524
• Hydrophilic surface: 235.945

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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