CHEMBLOCK-ZINC04593218

MMsINC code: MMs00559753

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₆
• SMILES: O(CCC)c1ccc(cc1)C(NC(=O)c1ccccc1[N+](=O)[O-])CC(O)=O
• InChI: InChI=1/C19H20N2O6/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(22)23)20-19(24)15-5-3-4-6-17(15)21(25)26/h3-10,16H,2,11-12H2,1H3,(H,20,24)(H,22,23)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=77.8285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.377 g/mol
• logS: -4.54626
• SlogP: 3.4249
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612113
• Sterimol/B1: 2.55038
• Sterimol/B2: 3.49791
• Sterimol/B3: 4.71228
• Sterimol/B4: 9.1355
• Sterimol/L: 17.7848

Surface and Volume Properties

• Accessible surface: 637.43
• Positive charged surface: 364.404
• Negative charged surface: 273.026
• Volume: 339
• Hydrophobic surface: 434.083
• Hydrophilic surface: 203.347

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 1