CHEMBLOCK-ZINC04170962

MMsINC code: MMs00544598

• Type: Ionized
• Formula: C₂₁H₂₅N₂O₇-
• SMILES: OC1=C(C(=O)C(C)(C)C)C(N(CCCCCC(=O)[O-])C1=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C21H26N2O7/c1-21(2,3)19(27)16-17(13-8-10-14(11-9-13)23(29)30)22(20(28)18(16)26)12-6-4-5-7-15(24)25/h8-11,17,26H,4-7,12H2,1-3H3,(H,24,25)/p-1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=61.9669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.438 g/mol
• logS: -4.24112
• SlogP: 2.3112
• Reactive groups: 1

Topological Properties

• Globularity: 0.106384
• Sterimol/B1: 3.72863
• Sterimol/B2: 3.86359
• Sterimol/B3: 5.37782
• Sterimol/B4: 7.15742
• Sterimol/L: 18.3559

Surface and Volume Properties

• Accessible surface: 667.259
• Positive charged surface: 370.856
• Negative charged surface: 296.404
• Volume: 385.75
• Hydrophobic surface: 347.947
• Hydrophilic surface: 319.312

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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