PUBCHEM-ZINC03143973

MMsINC code: MMs03000977

• Type: Ionized
• Formula: C₂₁H₁₁N₃O₁₀-2
• SMILES: O(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1/C21H13N3O10/c25-19(11-7-13(23(30)31)9-14(8-11)24(32)33)22-12-1-3-15(4-2-12)34-16-5-6-17(20(26)27)18(10-16)21(28)29/h1-10H,(H,22,25)(H,26,27)(H,28,29)/p-2

Potential Energy
Epot(MMFF94)=139.103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.33 g/mol
• logS: -7.17774
• SlogP: 1.2746
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531409
• Sterimol/B1: 3.52266
• Sterimol/B2: 5.04194
• Sterimol/B3: 5.389
• Sterimol/B4: 5.46989
• Sterimol/L: 20.7

Surface and Volume Properties

• Accessible surface: 693.94
• Positive charged surface: 235.05
• Negative charged surface: 458.891
• Volume: 371.5
• Hydrophobic surface: 326.975
• Hydrophilic surface: 366.965

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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