IBS-ZINC04089228

MMsINC code: MMs01880017

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

Potential Energy
Epot(MMFF94)=57.3469 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: 0.0849042
• Sterimol/B1: 2.26216
• Sterimol/B2: 4.14129
• Sterimol/B3: 4.65907
• Sterimol/B4: 7.18667
• Sterimol/L: 18.6752

Surface and Volume Properties

• Accessible surface: 634.114
• Positive charged surface: 449.8
• Negative charged surface: 184.314
• Volume: 342.625
• Hydrophobic surface: 376.921
• Hydrophilic surface: 257.193

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