ASINEX-ZINC00785993

MMsINC code: MMs00163797

• Type: Neutral
• Formula: C₂₁H₂₀N₂O₆
• SMILES: O(C)c1ccc(cc1)C(=O)C1C(N(CCCC(O)=O)C(=O)C1=O)c1ncccc1
• InChI: InChI=1/C21H20N2O6/c1-29-14-9-7-13(8-10-14)19(26)17-18(15-5-2-3-11-22-15)23(21(28)20(17)27)12-4-6-16(24)25/h2-3,5,7-11,17-18H,4,6,12H2,1H3,(H,24,25)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=74.6439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.399 g/mol
• logS: -2.78563
• SlogP: 2.002
• Reactive groups: 0

Topological Properties

• Globularity: 0.087895
• Sterimol/B1: 2.61881
• Sterimol/B2: 4.86119
• Sterimol/B3: 5.32455
• Sterimol/B4: 5.62848
• Sterimol/L: 19.3148

Surface and Volume Properties

• Accessible surface: 645.848
• Positive charged surface: 401.807
• Negative charged surface: 244.041
• Volume: 360.75
• Hydrophobic surface: 438.238
• Hydrophilic surface: 207.61

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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