AURORAFEINCHEMIE-ZINC04088960

MMsINC code: MMs00468344

• Type: Neutral
• Formula: C₂₃H₂₄N₂O₅
• SMILES: O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(CC(C)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C23H24N2O5/c1-12(2)11-18(22(28)24-13(3)23(29)30)25-21(27)17-10-6-9-16-19(17)14-7-4-5-8-15(14)20(16)26/h4-10,12-13,18H,11H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t13-,18-/m0/s1

Potential Energy
Epot(MMFF94)=123.268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.454 g/mol
• logS: -6.43974
• SlogP: 2.6318
• Reactive groups: 0

Topological Properties

• Globularity: 0.206488
• Sterimol/B1: 2.03018
• Sterimol/B2: 3.16542
• Sterimol/B3: 6.77264
• Sterimol/B4: 8.81286
• Sterimol/L: 17.7305

Surface and Volume Properties

• Accessible surface: 678.204
• Positive charged surface: 391.032
• Negative charged surface: 276.232
• Volume: 387.875
• Hydrophobic surface: 442.642
• Hydrophilic surface: 235.562

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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