ASINEX-ZINC04537085

MMsINC code: MMs00349838

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₅
• SMILES: O(C)c1cc(ccc1)C(=O)C=1C(N(CCCOC)C(=O)C=1O)c1cccnc1
• InChI: InChI=1/C21H22N2O5/c1-27-11-5-10-23-18(15-7-4-9-22-13-15)17(20(25)21(23)26)19(24)14-6-3-8-16(12-14)28-2/h3-4,6-9,12-13,18,25H,5,10-11H2,1-2H3/t18-/m0/s1

Potential Energy
Epot(MMFF94)=84.3797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.416 g/mol
• logS: -2.99925
• SlogP: 2.8005
• Reactive groups: 1

Topological Properties

• Globularity: 0.179725
• Sterimol/B1: 2.56756
• Sterimol/B2: 4.07002
• Sterimol/B3: 6.98397
• Sterimol/B4: 9.42835
• Sterimol/L: 17.9599

Surface and Volume Properties

• Accessible surface: 659.899
• Positive charged surface: 468.868
• Negative charged surface: 191.031
• Volume: 365.25
• Hydrophobic surface: 517.467
• Hydrophilic surface: 142.432

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1