PUBCHEM-ZINC05452590

MMsINC code: MMs03273287

• Type: Neutral
• Formula: C₁₇H₃₀N₂O₆
• SMILES: O=C1NCCCCC1NC(=O)C(OC)C(O)C(O)C(O)\C=C\C(C)C
• InChI: InChI=1/C17H30N2O6/c1-10(2)7-8-12(20)13(21)14(22)15(25-3)17(24)19-11-6-4-5-9-18-16(11)23/h7-8,10-15,20-22H,4-6,9H2,1-3H3,(H,18,23)(H,19,24)/b8-7+/t11-,12+,13-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=137.436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.435 g/mol
• logS: -2.08192
• SlogP: -0.9188
• Reactive groups: 0

Topological Properties

• Globularity: 0.0897917
• Sterimol/B1: 2.55836
• Sterimol/B2: 3.87507
• Sterimol/B3: 5.49134
• Sterimol/B4: 7.14214
• Sterimol/L: 17.3219

Surface and Volume Properties

• Accessible surface: 616.127
• Positive charged surface: 449.428
• Negative charged surface: 166.699
• Volume: 344.75
• Hydrophobic surface: 409.314
• Hydrophilic surface: 206.813

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1