PUBCHEM-ZINC02979792

MMsINC code: MMs02972696

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₇
• SMILES: O(C)c1ccc(cc1)C(=O)N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C23H25N3O7/c1-14(2)11-20(23(29)30)25-22(28)19(13-15-5-4-6-17(12-15)26(31)32)24-21(27)16-7-9-18(33-3)10-8-16/h4-10,12-14,20H,11H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/b19-13-/t20-/m0/s1

Potential Energy
Epot(MMFF94)=161.34 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.467 g/mol
• logS: -6.43872
• SlogP: 2.9898
• Reactive groups: 0

Topological Properties

• Globularity: 0.0982539
• Sterimol/B1: 2.56986
• Sterimol/B2: 5.66797
• Sterimol/B3: 6.97736
• Sterimol/B4: 8.46137
• Sterimol/L: 18.6272

Surface and Volume Properties

• Accessible surface: 742.568
• Positive charged surface: 417.894
• Negative charged surface: 324.674
• Volume: 415.875
• Hydrophobic surface: 472.878
• Hydrophilic surface: 269.69

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0