ASINEX-ZINC00780894

MMsINC code: MMs00160730

• Type: Neutral
• Formula: C₂₀H₁₈N₂O₆
• SMILES: O(C)c1ccc(cc1)C(=O)C1C(N(CCC(O)=O)C(=O)C1=O)c1ncccc1
• InChI: InChI=1/C20H18N2O6/c1-28-13-7-5-12(6-8-13)18(25)16-17(14-4-2-3-10-21-14)22(11-9-15(23)24)20(27)19(16)26/h2-8,10,16-17H,9,11H2,1H3,(H,23,24)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=71.0951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.372 g/mol
• logS: -2.58386
• SlogP: 1.6119
• Reactive groups: 0

Topological Properties

• Globularity: 0.0984767
• Sterimol/B1: 4.27119
• Sterimol/B2: 4.282
• Sterimol/B3: 4.74006
• Sterimol/B4: 6.43682
• Sterimol/L: 18.1963

Surface and Volume Properties

• Accessible surface: 634.252
• Positive charged surface: 382.709
• Negative charged surface: 251.543
• Volume: 344.125
• Hydrophobic surface: 423.145
• Hydrophilic surface: 211.107

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