BACHEM-ZINC02561092

MMsINC code: MMs00484174

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)CO)C(C)C
• InChI: InChI=1/C17H25N3O5/c1-10(2)14(17(24)25)20-16(23)13(9-21)19-15(22)12(18)8-11-6-4-3-5-7-11/h3-7,10,12-14,21H,8-9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=99.072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.403 g/mol
• logS: -1.98046
• SlogP: -0.74113
• Reactive groups: 0

Topological Properties

• Globularity: 0.0618345
• Sterimol/B1: 3.04729
• Sterimol/B2: 3.99208
• Sterimol/B3: 4.73091
• Sterimol/B4: 5.15102
• Sterimol/L: 18.1096

Surface and Volume Properties

• Accessible surface: 622.203
• Positive charged surface: 413.696
• Negative charged surface: 208.507
• Volume: 337.125
• Hydrophobic surface: 370.26
• Hydrophilic surface: 251.943

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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