ASINEX-ZINC00785983

MMsINC code: MMs00163787

• Type: Neutral
• Formula: C₂₁H₂₀N₂O₆
• SMILES: O(C)c1ccc(cc1)C(=O)C1C(N(CCCC(O)=O)C(=O)C1=O)c1cccnc1
• InChI: InChI=1/C21H20N2O6/c1-29-15-8-6-13(7-9-15)19(26)17-18(14-4-2-10-22-12-14)23(21(28)20(17)27)11-3-5-16(24)25/h2,4,6-10,12,17-18H,3,5,11H2,1H3,(H,24,25)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=75.9086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.399 g/mol
• logS: -2.63271
• SlogP: 2.002
• Reactive groups: 0

Topological Properties

• Globularity: 0.0917737
• Sterimol/B1: 4.29031
• Sterimol/B2: 4.51296
• Sterimol/B3: 4.55
• Sterimol/B4: 7.33914
• Sterimol/L: 19.1586

Surface and Volume Properties

• Accessible surface: 655.764
• Positive charged surface: 403.455
• Negative charged surface: 252.31
• Volume: 360.875
• Hydrophobic surface: 435.586
• Hydrophilic surface: 220.178

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