ASINEX-ZINC04908799

MMsINC code: MMs00402704

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₆
• SMILES: O(C)c1cc(ccc1OC)C1c2c([nH]nc2O)CC(O)(C)C1C(OCC=C)=O
• InChI: InChI=1/C20H24N2O6/c1-5-8-28-19(24)17-15(11-6-7-13(26-3)14(9-11)27-4)16-12(10-20(17,2)25)21-22-18(16)23/h5-7,9,15,17,25H,1,8,10H2,2-4H3,(H2,21,22,23)/t15-,17+,20-/m0/s1

Potential Energy
Epot(MMFF94)=116.534 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.42 g/mol
• logS: -2.67082
• SlogP: 1.91687
• Reactive groups: 0

Topological Properties

• Globularity: 0.357201
• Sterimol/B1: 3.52824
• Sterimol/B2: 5.20788
• Sterimol/B3: 6.50036
• Sterimol/B4: 7.67242
• Sterimol/L: 13.7606

Surface and Volume Properties

• Accessible surface: 625.233
• Positive charged surface: 457.885
• Negative charged surface: 167.348
• Volume: 355.5
• Hydrophobic surface: 377.614
• Hydrophilic surface: 247.619

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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