NCID-ZINC01602392

MMsINC code: MMs02255287

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₆
• SMILES: O(C(C(Nc1ccc(cc1)C(O)=O)C(=O)Nc1ccc(cc1)C(O)=O)C)CC
• InChI: InChI=1/C20H22N2O6/c1-3-28-12(2)17(21-15-8-4-13(5-9-15)19(24)25)18(23)22-16-10-6-14(7-11-16)20(26)27/h4-12,17,21H,3H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t12-,17+/m0/s1

Potential Energy
Epot(MMFF94)=109.379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.404 g/mol
• logS: -3.91363
• SlogP: 2.9272
• Reactive groups: 0

Topological Properties

• Globularity: 0.098341
• Sterimol/B1: 2.31467
• Sterimol/B2: 4.27411
• Sterimol/B3: 4.86437
• Sterimol/B4: 8.67284
• Sterimol/L: 19.606

Surface and Volume Properties

• Accessible surface: 658.076
• Positive charged surface: 382.796
• Negative charged surface: 275.28
• Volume: 359.125
• Hydrophobic surface: 381.307
• Hydrophilic surface: 276.769

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