BACHEM-ZINC04535695

MMsINC code: MMs00484755

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C20H30N2O5/c1-5-13(3)16(18(23)21-17(19(24)25)14(4)6-2)22-20(26)27-12-15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t13-,14-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=68.9423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.469 g/mol
• logS: -4.26818
• SlogP: 3.2094
• Reactive groups: 0

Topological Properties

• Globularity: 0.0662792
• Sterimol/B1: 2.01607
• Sterimol/B2: 3.74985
• Sterimol/B3: 4.78771
• Sterimol/B4: 8.73462
• Sterimol/L: 19.8095

Surface and Volume Properties

• Accessible surface: 675.057
• Positive charged surface: 437.006
• Negative charged surface: 238.051
• Volume: 376.5
• Hydrophobic surface: 465.371
• Hydrophilic surface: 209.686

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1