BACHEM-ZINC03811390

MMsINC code: MMs00484602

• Type: Neutral
• Formula: C₁₈H₃₄N₄O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CO)C)CC(C)C
• InChI: InChI=1/C18H34N4O6/c1-9(2)6-12(19)16(25)22-14(8-23)17(26)20-11(5)15(24)21-13(18(27)28)7-10(3)4/h9-14,23H,6-8,19H2,1-5H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=93.2006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.492 g/mol
• logS: -3.03896
• SlogP: -1.0429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775034
• Sterimol/B1: 2.82957
• Sterimol/B2: 2.96438
• Sterimol/B3: 6.0897
• Sterimol/B4: 6.26029
• Sterimol/L: 19.3405

Surface and Volume Properties

• Accessible surface: 734.148
• Positive charged surface: 504.862
• Negative charged surface: 229.286
• Volume: 394.75
• Hydrophobic surface: 366.416
• Hydrophilic surface: 367.732

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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