CHEMBLOCK-ZINC04170962

MMsINC code: MMs00544601

• Type: Ionized
• Formula: C₂₁H₂₅N₂O₇-
• SMILES: O=C1/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/h8-11,17,27H,4-7,12H2,1-3H3,(H,24,25)/p-1/b19-16+/t17-/m0/s1

Potential Energy
Epot(MMFF94)=82.085 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: 0.0855446
• Sterimol/B1: 3.27608
• Sterimol/B2: 3.82126
• Sterimol/B3: 3.87104
• Sterimol/B4: 9.11796
• Sterimol/L: 18.7129

Surface and Volume Properties

• Accessible surface: 672.631
• Positive charged surface: 374.28
• Negative charged surface: 298.35
• Volume: 389
• Hydrophobic surface: 365.407
• Hydrophilic surface: 307.224

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