AURORAFEINCHEMIE-ZINC04084312

MMsINC code: MMs00467737

• Type: Ionized
• Formula: C₂₂H₂₁N₂O₅-
• SMILES: O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(C)C)C(=O)NC(C(=O)[O-])C
• InChI: InChI=1/C22H22N2O5/c1-11(2)18(21(27)23-12(3)22(28)29)24-20(26)16-10-6-9-15-17(16)13-7-4-5-8-14(13)19(15)25/h4-12,18H,1-3H3,(H,23,27)(H,24,26)(H,28,29)/p-1/t12-,18-/m0/s1

Potential Energy
Epot(MMFF94)=97.5015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.419 g/mol
• logS: -5.87152
• SlogP: 0.907
• Reactive groups: 0

Topological Properties

• Globularity: 0.121806
• Sterimol/B1: 2.37686
• Sterimol/B2: 2.59691
• Sterimol/B3: 5.36667
• Sterimol/B4: 8.9451
• Sterimol/L: 16.1426

Surface and Volume Properties

• Accessible surface: 649.369
• Positive charged surface: 339.276
• Negative charged surface: 299.142
• Volume: 369
• Hydrophobic surface: 420.991
• Hydrophilic surface: 228.378

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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