PUBCHEM-ZINC03634591

MMsINC code: MMs03028980

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₅
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C20H22N2O5/c1-13(20(25)26)21-19(24)17(12-14-8-10-16(27-2)11-9-14)22-18(23)15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t13-,17-/m0/s1

Potential Energy
Epot(MMFF94)=95.9182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.405 g/mol
• logS: -3.90638
• SlogP: 1.62557
• Reactive groups: 0

Topological Properties

• Globularity: 0.109899
• Sterimol/B1: 2.69957
• Sterimol/B2: 4.77829
• Sterimol/B3: 7.00241
• Sterimol/B4: 7.07934
• Sterimol/L: 15.9992

Surface and Volume Properties

• Accessible surface: 654.344
• Positive charged surface: 395.653
• Negative charged surface: 258.69
• Volume: 353.75
• Hydrophobic surface: 477.903
• Hydrophilic surface: 176.441

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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