PUBCHEM-ZINC05714248

MMsINC code: MMs03356195

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=25.96 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: 0.110593
• Sterimol/B1: 3.79587
• Sterimol/B2: 3.96051
• Sterimol/B3: 5.57805
• Sterimol/B4: 7.56604
• Sterimol/L: 17.281

Surface and Volume Properties

• Accessible surface: 695.975
• Positive charged surface: 492.858
• Negative charged surface: 203.117
• Volume: 361.25
• Hydrophobic surface: 362.254
• Hydrophilic surface: 333.721

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