CHEMBLOCK-ZINC04170962

MMsINC code: MMs00544594

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₇
• 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)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=81.0453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.446 g/mol
• logS: -3.98067
• SlogP: 3.6459
• Reactive groups: 1

Topological Properties

• Globularity: 0.0945834
• Sterimol/B1: 3.92727
• Sterimol/B2: 3.98385
• Sterimol/B3: 5.99316
• Sterimol/B4: 6.43755
• Sterimol/L: 18.186

Surface and Volume Properties

• Accessible surface: 663.146
• Positive charged surface: 385.294
• Negative charged surface: 277.852
• Volume: 383.625
• Hydrophobic surface: 338.252
• Hydrophilic surface: 324.894

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: 1