AURORAFEINCHEMIE-ZINC04088884

MMsINC code: MMs00468328

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₆
• SMILES: O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NC(C(O)=O)C)cc1
• InChI: InChI=1/C20H27N3O6/c1-11(2)17(19(26)21-12(3)20(27)28)22-18(25)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)/t12-,13+,17-/m0/s1

Potential Energy
Epot(MMFF94)=89.2933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.451 g/mol
• logS: -2.71754
• SlogP: 0.7782
• Reactive groups: 0

Topological Properties

• Globularity: 0.0816075
• Sterimol/B1: 2.20113
• Sterimol/B2: 2.38728
• Sterimol/B3: 6.67971
• Sterimol/B4: 7.68302
• Sterimol/L: 20.3425

Surface and Volume Properties

• Accessible surface: 684.58
• Positive charged surface: 453.391
• Negative charged surface: 231.188
• Volume: 378.375
• Hydrophobic surface: 448.204
• Hydrophilic surface: 236.376

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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