BACHEM-ZINC02561108

MMsINC code: MMs00484181

• Type: Neutral
• Formula: C₁₅H₂₉N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CO)CC(C)C)CC(C)C
• InChI: InChI=1/C15H29N3O5/c1-8(2)5-11(17-13(20)10(16)7-19)14(21)18-12(15(22)23)6-9(3)4/h8-12,19H,5-7,16H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=81.8612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.413 g/mol
• logS: -2.53918
• SlogP: -0.5476
• Reactive groups: 0

Topological Properties

• Globularity: 0.178786
• Sterimol/B1: 2.33647
• Sterimol/B2: 3.63696
• Sterimol/B3: 6.81253
• Sterimol/B4: 7.88808
• Sterimol/L: 14.6183

Surface and Volume Properties

• Accessible surface: 614.287
• Positive charged surface: 427.908
• Negative charged surface: 186.379
• Volume: 326.875
• Hydrophobic surface: 301.485
• Hydrophilic surface: 312.802

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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