BACHEM-ZINC04899821

MMsINC code: MMs00485376

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NC(C(CC)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C19H27N3O6/c1-4-12(2)16(17(24)21-13(3)18(25)26)22-15(23)10-20-19(27)28-11-14-8-6-5-7-9-14/h5-9,12-13,16H,4,10-11H2,1-3H3,(H,20,27)(H,21,24)(H,22,23)(H,25,26)/t12-,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=63.3747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.44 g/mol
• logS: -3.52199
• SlogP: 1.2994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0402843
• Sterimol/B1: 2.01617
• Sterimol/B2: 3.56065
• Sterimol/B3: 4.06737
• Sterimol/B4: 8.36226
• Sterimol/L: 22.1799

Surface and Volume Properties

• Accessible surface: 707.366
• Positive charged surface: 450.484
• Negative charged surface: 256.882
• Volume: 371.75
• Hydrophobic surface: 430.886
• Hydrophilic surface: 276.48

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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