IBS-ZINC04085534

MMsINC code: MMs01879648

• Type: Neutral
• Formula: C₁₇H₃₁N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C)C
• InChI: InChI=1/C17H31N3O4/c1-4-10(2)14(18)16(22)19-9-12-5-7-13(8-6-12)15(21)20-11(3)17(23)24/h10-14H,4-9,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t10-,11+,12-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=54.4315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.452 g/mol
• logS: -1.98479
• SlogP: 0.8717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0527056
• Sterimol/B1: 2.10267
• Sterimol/B2: 2.8016
• Sterimol/B3: 5.67512
• Sterimol/B4: 6.74811
• Sterimol/L: 18.5636

Surface and Volume Properties

• Accessible surface: 643.959
• Positive charged surface: 464.59
• Negative charged surface: 179.368
• Volume: 342.25
• Hydrophobic surface: 386.12
• Hydrophilic surface: 257.839

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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