BACHEM-ZINC04899804

MMsINC code: MMs00485354

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₆
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(O)C)C(=O)NC(CCCCN)C(O)=O
• InChI: InChI=1/C19H30N4O6/c1-11(24)16(18(27)22-15(19(28)29)4-2-3-9-20)23-17(26)14(21)10-12-5-7-13(25)8-6-12/h5-8,11,14-16,24-25H,2-4,9-10,20-21H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t11-,14+,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=99.7613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.471 g/mol
• logS: -1.51164
• SlogP: -1.17403
• Reactive groups: 0

Topological Properties

• Globularity: 0.115688
• Sterimol/B1: 2.2778
• Sterimol/B2: 2.49089
• Sterimol/B3: 7.60039
• Sterimol/B4: 8.207
• Sterimol/L: 20.0213

Surface and Volume Properties

• Accessible surface: 723.13
• Positive charged surface: 498.777
• Negative charged surface: 224.353
• Volume: 388
• Hydrophobic surface: 381.841
• Hydrophilic surface: 341.289

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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