ASINEX-ZINC04014490

MMsINC code: MMs00296316

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₆
• SMILES: o1cccc1C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1cc2OCOc2cc1
• InChI: InChI=1/C21H22N2O6/c1-22(2)8-4-9-23-18(15-5-3-10-27-15)17(20(25)21(23)26)19(24)13-6-7-14-16(11-13)29-12-28-14/h3,5-7,10-11,17-18H,4,8-9,12H2,1-2H3/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=73.8516 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.415 g/mol
• logS: -3.56727
• SlogP: 2.007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0883626
• Sterimol/B1: 2.87938
• Sterimol/B2: 4.2238
• Sterimol/B3: 5.02112
• Sterimol/B4: 8.80222
• Sterimol/L: 18.5554

Surface and Volume Properties

• Accessible surface: 666.437
• Positive charged surface: 434.143
• Negative charged surface: 232.295
• Volume: 369
• Hydrophobic surface: 502.828
• Hydrophilic surface: 163.609

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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