AURORAFEINCHEMIE-ZINC04088952

MMsINC code: MMs00468343

• Type: Ionized
• Formula: C₂₀H₂₆N₃O₆-
• SMILES: O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NC(C(C)C)C(=O)[O-])C)cc1
• InChI: InChI=1/C20H27N3O6/c1-11(2)17(20(27)28)22-18(25)12(3)21-19(26)13-9-16(24)23(10-13)14-5-7-15(29-4)8-6-14/h5-8,11-13,17H,9-10H2,1-4H3,(H,21,26)(H,22,25)(H,27,28)/p-1/t12-,13-,17-/m0/s1

Potential Energy
Epot(MMFF94)=69.4284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.443 g/mol
• logS: -2.97799
• SlogP: -0.5565
• Reactive groups: 0

Topological Properties

• Globularity: 0.039536
• Sterimol/B1: 2.92392
• Sterimol/B2: 3.85985
• Sterimol/B3: 4.3854
• Sterimol/B4: 6.54885
• Sterimol/L: 22.3178

Surface and Volume Properties

• Accessible surface: 693.922
• Positive charged surface: 443.615
• Negative charged surface: 250.307
• Volume: 385
• Hydrophobic surface: 457.824
• Hydrophilic surface: 236.098

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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