BACHEM-ZINC02556672

MMsINC code: MMs00483745

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(O)=O
• InChI: InChI=1/C20H22N2O6/c1-13(21-20(27)28-12-15-5-3-2-4-6-15)18(24)22-17(19(25)26)11-14-7-9-16(23)10-8-14/h2-10,13,17,23H,11-12H2,1H3,(H,21,27)(H,22,24)(H,25,26)/t13-,17-/m0/s1

Potential Energy
Epot(MMFF94)=63.6902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.404 g/mol
• logS: -3.57087
• SlogP: 2.08537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796781
• Sterimol/B1: 2.24466
• Sterimol/B2: 3.56778
• Sterimol/B3: 5.68863
• Sterimol/B4: 8.50286
• Sterimol/L: 17.6548

Surface and Volume Properties

• Accessible surface: 683.599
• Positive charged surface: 405.334
• Negative charged surface: 278.265
• Volume: 359.875
• Hydrophobic surface: 441.84
• Hydrophilic surface: 241.759

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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