NCID-ZINC06003366

MMsINC code: MMs02514901

• Type: Neutral
• Formula: C₂₂H₃₀N₄O₈
• SMILES: O(Cc1ccc([N+](=O)[O-])cc1)C(=O)CCC(NC(=O)C(NC(OC(C)(C)C)=O)CC=C)C(=O)N
• InChI: InChI=1/C22H30N4O8/c1-5-6-17(25-21(30)34-22(2,3)4)20(29)24-16(19(23)28)11-12-18(27)33-13-14-7-9-15(10-8-14)26(31)32/h5,7-10,16-17H,1,6,11-13H2,2-4H3,(H2,23,28)(H,24,29)(H,25,30)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=99.8556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.502 g/mol
• logS: -5.01428
• SlogP: 2.1241
• Reactive groups: 1

Topological Properties

• Globularity: 0.0695229
• Sterimol/B1: 3.34704
• Sterimol/B2: 3.6621
• Sterimol/B3: 5.68683
• Sterimol/B4: 11.3651
• Sterimol/L: 20.0394

Surface and Volume Properties

• Accessible surface: 808.101
• Positive charged surface: 475.439
• Negative charged surface: 332.662
• Volume: 439.75
• Hydrophobic surface: 443.288
• Hydrophilic surface: 364.813

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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