NCID-ZINC01654702

MMsINC code: MMs02293389

• Type: Ionized
• Formula: C₂₁H₁₄N₃O₈-3
• SMILES: O(c1nc2c(nc1C(=O)[O-])cccc2)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C21H17N3O8/c25-16(26)10-9-15(20(28)29)23-18(27)11-5-7-12(8-6-11)32-19-17(21(30)31)22-13-3-1-2-4-14(13)24-19/h1-8,15H,9-10H2,(H,23,27)(H,25,26)(H,28,29)(H,30,31)/p-3/t15-/m1/s1

Potential Energy
Epot(MMFF94)=136.672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.356 g/mol
• logS: -3.90322
• SlogP: -1.836
• Reactive groups: 0

Topological Properties

• Globularity: 0.071708
• Sterimol/B1: 3.25702
• Sterimol/B2: 3.98968
• Sterimol/B3: 4.63493
• Sterimol/B4: 8.61496
• Sterimol/L: 17.5103

Surface and Volume Properties

• Accessible surface: 687.219
• Positive charged surface: 309.959
• Negative charged surface: 377.26
• Volume: 367.375
• Hydrophobic surface: 353.411
• Hydrophilic surface: 333.808

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 6
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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