PUBCHEM-ZINC02891940

MMsINC code: MMs02955360

• Type: Ionized
• Formula: C₂₃H₂₄N₃O₆-
• SMILES: O=C(N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NC(C(=O)[O-])C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1/C23H25N3O6/c1-14(22(29)30)24-21(28)19(13-15-6-5-7-18(12-15)26(31)32)25-20(27)16-8-10-17(11-9-16)23(2,3)4/h5-14H,1-4H3,(H,24,28)(H,25,27)(H,29,30)/p-1/b19-13-/t14-/m0/s1

Potential Energy
Epot(MMFF94)=113.438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.46 g/mol
• logS: -7.43616
• SlogP: 1.9178
• Reactive groups: 0

Topological Properties

• Globularity: 0.133079
• Sterimol/B1: 2.43943
• Sterimol/B2: 3.71711
• Sterimol/B3: 4.96749
• Sterimol/B4: 12.8069
• Sterimol/L: 14.9029

Surface and Volume Properties

• Accessible surface: 733.759
• Positive charged surface: 377.983
• Negative charged surface: 355.776
• Volume: 413.625
• Hydrophobic surface: 455.65
• Hydrophilic surface: 278.109

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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