NCID-ZINC05217640

MMsINC code: MMs02449962

• Type: Neutral
• Formula: C₁₆H₃₂N₄O₆
• SMILES: OC(=O)C(CNCCCCC(N)C(O)=O)CNCCCCC(N)C(O)=O
• InChI: InChI=1/C16H32N4O6/c17-12(15(23)24)5-1-3-7-19-9-11(14(21)22)10-20-8-4-2-6-13(18)16(25)26/h11-13,19-20H,1-10,17-18H2,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13+

Potential Energy
Epot(MMFF94)=32.4807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.454 g/mol
• logS: 0.53824
• SlogP: -0.9692
• Reactive groups: 0

Topological Properties

• Globularity: 0.0240972
• Sterimol/B1: 2.84768
• Sterimol/B2: 3.14331
• Sterimol/B3: 3.93158
• Sterimol/B4: 4.32987
• Sterimol/L: 24.5713

Surface and Volume Properties

• Accessible surface: 728.046
• Positive charged surface: 549.899
• Negative charged surface: 178.148
• Volume: 362.125
• Hydrophobic surface: 345.027
• Hydrophilic surface: 383.019

Pharmacophoric Properties

• Hydrogen bond donors: 10
• 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