BACHEM-ZINC04899570

MMsINC code: MMs00485046

• Type: Neutral
• Formula: C₁₅H₂₅N₃O₇
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(O)=O)C)C)C(C)C
• InChI: InChI=1/C15H25N3O7/c1-7(2)12(15(24)25)18-14(23)9(4)17-13(22)8(3)16-10(19)5-6-11(20)21/h7-9,12H,5-6H2,1-4H3,(H,16,19)(H,17,22)(H,18,23)(H,20,21)(H,24,25)/t8-,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=59.6743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.379 g/mol
• logS: -1.24894
• SlogP: -0.914
• Reactive groups: 0

Topological Properties

• Globularity: 0.0283934
• Sterimol/B1: 2.70143
• Sterimol/B2: 3.20765
• Sterimol/B3: 3.45198
• Sterimol/B4: 6.12195
• Sterimol/L: 21.015

Surface and Volume Properties

• Accessible surface: 641.514
• Positive charged surface: 422.957
• Negative charged surface: 218.556
• Volume: 328.75
• Hydrophobic surface: 290.945
• Hydrophilic surface: 350.569

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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