ASINEX-ZINC04908809

MMsINC code: MMs00402712

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=109.601 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: 0.263349
• Sterimol/B1: 3.88566
• Sterimol/B2: 4.86937
• Sterimol/B3: 5.6632
• Sterimol/B4: 7.75587
• Sterimol/L: 14.8597

Surface and Volume Properties

• Accessible surface: 638.274
• Positive charged surface: 475.265
• Negative charged surface: 163.01
• Volume: 358.5
• Hydrophobic surface: 388.563
• Hydrophilic surface: 249.711

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