PUBCHEM-ZINC04762089

MMsINC code: MMs03167594

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C20H22N2O6/c1-13(19(25)26)21-18(24)17(11-14-7-9-16(23)10-8-14)22-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,23H,11-12H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=65.1308 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: 0.0720705
• Sterimol/B1: 2.16061
• Sterimol/B2: 2.79189
• Sterimol/B3: 4.95341
• Sterimol/B4: 10.6249
• Sterimol/L: 17.7655

Surface and Volume Properties

• Accessible surface: 692.169
• Positive charged surface: 404.355
• Negative charged surface: 287.813
• Volume: 362.25
• Hydrophobic surface: 452.113
• Hydrophilic surface: 240.056

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