AURORAFEINCHEMIE-ZINC04084729

MMsINC code: MMs00467863

• Type: Neutral
• Formula: C₂₂H₂₀N₂O₅
• SMILES: O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(=O)N1CCCC1C(O)=O)C
• InChI: InChI=1/C22H20N2O5/c1-12(21(27)24-11-5-10-17(24)22(28)29)23-20(26)16-9-4-8-15-18(16)13-6-2-3-7-14(13)19(15)25/h2-4,6-9,12,17H,5,10-11H2,1H3,(H,23,26)(H,28,29)/t12-,17-/m0/s1

Potential Energy
Epot(MMFF94)=122.801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.411 g/mol
• logS: -5.32671
• SlogP: 2.0919
• Reactive groups: 0

Topological Properties

• Globularity: 0.0715932
• Sterimol/B1: 2.25861
• Sterimol/B2: 5.25678
• Sterimol/B3: 5.97302
• Sterimol/B4: 6.55166
• Sterimol/L: 16.5545

Surface and Volume Properties

• Accessible surface: 635.849
• Positive charged surface: 363.086
• Negative charged surface: 261.425
• Volume: 360.25
• Hydrophobic surface: 442.426
• Hydrophilic surface: 193.423

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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