NCID-ZINC06006428

MMsINC code: MMs02516122

• Type: Neutral
• Formula: C₁₆H₂₈N₄O₇
• SMILES: OC(=O)CN(CC(=O)NCCN)C1CCCCC1N(CC(O)=O)CC(O)=O
• InChI: InChI=1/C16H28N4O7/c17-5-6-18-13(21)7-19(8-14(22)23)11-3-1-2-4-12(11)20(9-15(24)25)10-16(26)27/h11-12H,1-10,17H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27)/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=141.601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.421 g/mol
• logS: -0.19369
• SlogP: -1.7697
• Reactive groups: 0

Topological Properties

• Globularity: 0.301933
• Sterimol/B1: 2.39204
• Sterimol/B2: 2.99425
• Sterimol/B3: 7.90948
• Sterimol/B4: 8.77801
• Sterimol/L: 16.1192

Surface and Volume Properties

• Accessible surface: 619.506
• Positive charged surface: 457.794
• Negative charged surface: 161.712
• Volume: 349.75
• Hydrophobic surface: 290.106
• Hydrophilic surface: 329.4

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0