ASINEX-ZINC04611178

MMsINC code: MMs00355898

• Type: Neutral
• Formula: C₂₁H₂₁N₃O₆
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1cc([N+](=O)[O-])ccc1)C(C)C
• InChI: InChI=1/C21H21N3O6/c1-13(2)18(21(27)28)23-20(26)17(22-19(25)15-8-4-3-5-9-15)12-14-7-6-10-16(11-14)24(29)30/h3-13,18H,1-2H3,(H,22,25)(H,23,26)(H,27,28)/b17-12+/t18-/m0/s1

Potential Energy
Epot(MMFF94)=142.314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.414 g/mol
• logS: -5.55967
• SlogP: 2.5911
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825645
• Sterimol/B1: 2.02814
• Sterimol/B2: 3.73927
• Sterimol/B3: 6.02942
• Sterimol/B4: 8.76849
• Sterimol/L: 17.3775

Surface and Volume Properties

• Accessible surface: 646.506
• Positive charged surface: 338.792
• Negative charged surface: 307.714
• Volume: 374
• Hydrophobic surface: 422.789
• Hydrophilic surface: 223.717

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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