PUBCHEM-ZINC06882730

MMsINC code: MMs03886686

• Type: Neutral
• Formula: C₁₉H₂₈N₄O₆
• SMILES: O(Cc1ccccc1)C(=O)N\C(=N\CCCC(NC(OC(C)(C)C)=O)C(O)=O)\N
• InChI: InChI=1/C19H28N4O6/c1-19(2,3)29-18(27)22-14(15(24)25)10-7-11-21-16(20)23-17(26)28-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,22,27)(H,24,25)(H3,20,21,23,26)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=31.2145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.455 g/mol
• logS: -3.66752
• SlogP: 2.252
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524906
• Sterimol/B1: 3.23291
• Sterimol/B2: 3.69867
• Sterimol/B3: 5.15265
• Sterimol/B4: 7.75427
• Sterimol/L: 20.541

Surface and Volume Properties

• Accessible surface: 749.248
• Positive charged surface: 506.863
• Negative charged surface: 242.385
• Volume: 385
• Hydrophobic surface: 445.62
• Hydrophilic surface: 303.628

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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