NCID-ZINC05004830

MMsINC code: MMs02427077

• Type: Neutral
• Formula: C₁₆H₃₀N₄O₆
• SMILES: OC(C(N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(O)=O)C)C)C
• InChI: InChI=1/C16H30N4O6/c1-7(2)6-11(14(23)19-9(4)16(25)26)20-13(22)8(3)18-15(24)12(17)10(5)21/h7-12,21H,6,17H2,1-5H3,(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t8-,9+,10-,11+,12-/m1/s1

Potential Energy
Epot(MMFF94)=102.333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.438 g/mol
• logS: -2.13396
• SlogP: -1.6806
• Reactive groups: 0

Topological Properties

• Globularity: 0.105192
• Sterimol/B1: 2.1283
• Sterimol/B2: 4.51443
• Sterimol/B3: 4.59149
• Sterimol/B4: 8.77545
• Sterimol/L: 18.9708

Surface and Volume Properties

• Accessible surface: 666.619
• Positive charged surface: 456.713
• Negative charged surface: 209.906
• Volume: 357.875
• Hydrophobic surface: 308.896
• Hydrophilic surface: 357.723

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0