BACHEM-ZINC04534163

MMsINC code: MMs00484747

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₇
• SMILES: Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(=O)NCC(O)=O)C
• InChI: InChI=1/C19H27N3O7/c1-11(16(26)20-10-15(24)25)21-17(27)14(22-18(28)29-19(2,3)4)9-12-5-7-13(23)8-6-12/h5-8,11,14,23H,9-10H2,1-4H3,(H,20,26)(H,21,27)(H,22,28)(H,24,25)/t11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=91.4706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.439 g/mol
• logS: -2.95717
• SlogP: 0.53347
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492789
• Sterimol/B1: 2.01565
• Sterimol/B2: 5.12637
• Sterimol/B3: 5.61215
• Sterimol/B4: 7.71052
• Sterimol/L: 18.211

Surface and Volume Properties

• Accessible surface: 695.754
• Positive charged surface: 445.891
• Negative charged surface: 249.864
• Volume: 379.75
• Hydrophobic surface: 369.877
• Hydrophilic surface: 325.877

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1