AURORAFEINCHEMIE-ZINC04085015

MMsINC code: MMs00467970

• Type: Neutral
• Formula: C₂₃H₂₄N₂O₅
• SMILES: O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(=O)NC(C(CC)C)C(O)=O)C
• InChI: InChI=1/C23H24N2O5/c1-4-12(2)19(23(29)30)25-21(27)13(3)24-22(28)17-11-7-10-16-18(17)14-8-5-6-9-15(14)20(16)26/h5-13,19H,4H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t12-,13+,19+/m1/s1

Potential Energy
Epot(MMFF94)=114.447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.454 g/mol
• logS: -6.12629
• SlogP: 2.6318
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609218
• Sterimol/B1: 3.23119
• Sterimol/B2: 3.3481
• Sterimol/B3: 4.81232
• Sterimol/B4: 8.63793
• Sterimol/L: 17.0455

Surface and Volume Properties

• Accessible surface: 677.694
• Positive charged surface: 384.34
• Negative charged surface: 284.16
• Volume: 387.75
• Hydrophobic surface: 446.289
• Hydrophilic surface: 231.405

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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