BACHEM-ZINC04521274

MMsINC code: MMs00484702

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NCCCCC(NC(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=29.1753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.441 g/mol
• logS: -3.44
• SlogP: 3.3274
• Reactive groups: 0

Topological Properties

• Globularity: 0.0305741
• Sterimol/B1: 2.16996
• Sterimol/B2: 2.91917
• Sterimol/B3: 5.17032
• Sterimol/B4: 8.59453
• Sterimol/L: 22.2494

Surface and Volume Properties

• Accessible surface: 730.654
• Positive charged surface: 485.401
• Negative charged surface: 245.254
• Volume: 371.625
• Hydrophobic surface: 480.829
• Hydrophilic surface: 249.825

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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