AURORAFEINCHEMIE-ZINC05450922

MMsINC code: MMs00475447

• Type: Neutral
• Formula: C₁₆H₂₈N₄O₆
• SMILES: OC(=O)C(NC(=O)N1CCN(CC1)C(=O)NC(C(C)C)C(O)=O)C(C)C
• InChI: InChI=1/C16H28N4O6/c1-9(2)11(13(21)22)17-15(25)19-5-7-20(8-6-19)16(26)18-12(10(3)4)14(23)24/h9-12H,5-8H2,1-4H3,(H,17,25)(H,18,26)(H,21,22)(H,23,24)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=57.4364 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.422 g/mol
• logS: -1.00816
• SlogP: 0.2416
• Reactive groups: 0

Topological Properties

• Globularity: 0.0695902
• Sterimol/B1: 2.3475
• Sterimol/B2: 3.50669
• Sterimol/B3: 5.38954
• Sterimol/B4: 5.74958
• Sterimol/L: 17.3062

Surface and Volume Properties

• Accessible surface: 618.462
• Positive charged surface: 446.24
• Negative charged surface: 172.222
• Volume: 342.875
• Hydrophobic surface: 345.587
• Hydrophilic surface: 272.875

Pharmacophoric Properties

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