AURORAFEINCHEMIE-ZINC04027494

MMsINC code: MMs00462236

• Type: Neutral
• Formula: C₁₈H₂₆N₄O₆
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NCC(=O)NC(C(OC)=O)C)C
• InChI: InChI=1/C18H26N4O6/c1-10(16(25)20-9-15(24)21-11(2)18(27)28-3)22-17(26)14(19)8-12-4-6-13(23)7-5-12/h4-7,10-11,14,23H,8-9,19H2,1-3H3,(H,20,25)(H,21,24)(H,22,26)/t10-,11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=100.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.428 g/mol
• logS: -2.32962
• SlogP: -1.43943
• Reactive groups: 0

Topological Properties

• Globularity: 0.0257248
• Sterimol/B1: 2.24747
• Sterimol/B2: 2.72391
• Sterimol/B3: 4.12415
• Sterimol/B4: 7.42122
• Sterimol/L: 23.4129

Surface and Volume Properties

• Accessible surface: 718.934
• Positive charged surface: 483.379
• Negative charged surface: 235.555
• Volume: 368.75
• Hydrophobic surface: 427.129
• Hydrophilic surface: 291.805

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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