PUBCHEM-ZINC05138299

MMsINC code: MMs03210287

• Type: Neutral
• Formula: C₁₆H₂₉N₃O₇
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)CC(=O)NO)CO)C(C)C
• InChI: InChI=1/C16H29N3O7/c1-8(2)5-10(6-12(21)19-26)14(22)17-11(7-20)15(23)18-13(9(3)4)16(24)25/h8-11,13,20,26H,5-7H2,1-4H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25)/t10-,11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=99.7315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.422 g/mol
• logS: -2.05295
• SlogP: -0.7533
• Reactive groups: 0

Topological Properties

• Globularity: 0.0907191
• Sterimol/B1: 2.19189
• Sterimol/B2: 3.47581
• Sterimol/B3: 4.60374
• Sterimol/B4: 8.15793
• Sterimol/L: 17.6399

Surface and Volume Properties

• Accessible surface: 637.505
• Positive charged surface: 439.602
• Negative charged surface: 197.902
• Volume: 348.5
• Hydrophobic surface: 290.085
• Hydrophilic surface: 347.42

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0