IBS-ZINC04085189

MMsINC code: MMs01879471

• Type: Neutral
• Formula: C₁₆H₂₉N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C)C(C)C
• InChI: InChI=1/C16H29N3O4/c1-9(2)13(16(22)23)19-15(21)12-6-4-11(5-7-12)8-18-14(20)10(3)17/h9-13H,4-8,17H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=58.5087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.425 g/mol
• logS: -1.46957
• SlogP: 0.4816
• Reactive groups: 0

Topological Properties

• Globularity: 0.0510752
• Sterimol/B1: 2.33563
• Sterimol/B2: 3.92158
• Sterimol/B3: 5.52106
• Sterimol/B4: 5.7679
• Sterimol/L: 18.0158

Surface and Volume Properties

• Accessible surface: 601.251
• Positive charged surface: 431.768
• Negative charged surface: 169.483
• Volume: 324.875
• Hydrophobic surface: 338.111
• Hydrophilic surface: 263.14

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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