NCID-ZINC04914642

MMsINC code: MMs02415651

• Type: Neutral
• Formula: C₁₇H₃₀N₄O₆
• SMILES: OC(C(N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N(CC(O)=O)C)C
• InChI: InChI=1/C17H30N4O6/c1-9(2)14(19-15(25)13(18)10(3)22)17(27)21-7-5-6-11(21)16(26)20(4)8-12(23)24/h9-11,13-14,22H,5-8,18H2,1-4H3,(H,19,25)(H,23,24)/t10-,11-,13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=131.793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.449 g/mol
• logS: -0.99127
• SlogP: -1.6307
• Reactive groups: 0

Topological Properties

• Globularity: 0.144705
• Sterimol/B1: 2.38677
• Sterimol/B2: 2.93037
• Sterimol/B3: 6.41596
• Sterimol/B4: 7.88953
• Sterimol/L: 16.9034

Surface and Volume Properties

• Accessible surface: 641.461
• Positive charged surface: 470.11
• Negative charged surface: 171.35
• Volume: 363.625
• Hydrophobic surface: 357.912
• Hydrophilic surface: 283.549

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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