PUBCHEM-ZINC05714396

MMsINC code: MMs03356261

• Type: Neutral
• Formula: C₁₆H₃₀N₄O₆
• SMILES: O(C(C)(C)C)C(=O)NC(CCC\N=C(/NC(OC(C)(C)C)=O)\N)C(O)=O
• InChI: InChI=1/C16H30N4O6/c1-15(2,3)25-13(23)19-10(11(21)22)8-7-9-18-12(17)20-14(24)26-16(4,5)6/h10H,7-9H2,1-6H3,(H,19,23)(H,21,22)(H3,17,18,20,24)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=27.7883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.438 g/mol
• logS: -2.88125
• SlogP: 1.5839
• Reactive groups: 0

Topological Properties

• Globularity: 0.0737067
• Sterimol/B1: 2.63636
• Sterimol/B2: 2.93154
• Sterimol/B3: 6.16143
• Sterimol/B4: 8.10683
• Sterimol/L: 19.1057

Surface and Volume Properties

• Accessible surface: 697.767
• Positive charged surface: 492.743
• Negative charged surface: 205.024
• Volume: 356.75
• Hydrophobic surface: 361.512
• Hydrophilic surface: 336.255

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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