BACHEM-ZINC04899808

MMsINC code: MMs00485362

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C19H27N3O5/c1-11(2)16(20)17(24)21-14(10-12-5-7-13(23)8-6-12)18(25)22-9-3-4-15(22)19(26)27/h5-8,11,14-16,23H,3-4,9-10,20H2,1-2H3,(H,21,24)(H,26,27)/t14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=119.944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.441 g/mol
• logS: -2.26744
• SlogP: 0.47837
• Reactive groups: 0

Topological Properties

• Globularity: 0.091209
• Sterimol/B1: 2.59642
• Sterimol/B2: 3.5563
• Sterimol/B3: 4.57838
• Sterimol/B4: 8.6383
• Sterimol/L: 14.9873

Surface and Volume Properties

• Accessible surface: 610.097
• Positive charged surface: 410.07
• Negative charged surface: 200.026
• Volume: 359
• Hydrophobic surface: 353.766
• Hydrophilic surface: 256.331

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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