CHEMBLOCK-ZINC03856159

MMsINC code: MMs00540464

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₆
• SMILES: O(C1CCCC1)c1ccc(cc1)C(NC(=O)c1cccc(C)c1[N+](=O)[O-])CC(O)=O
• InChI: InChI=1/C22H24N2O6/c1-14-5-4-8-18(21(14)24(28)29)22(27)23-19(13-20(25)26)15-9-11-17(12-10-15)30-16-6-2-3-7-16/h4-5,8-12,16,19H,2-3,6-7,13H2,1H3,(H,23,27)(H,25,26)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=93.6298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.442 g/mol
• logS: -5.13367
• SlogP: 4.26592
• Reactive groups: 0

Topological Properties

• Globularity: 0.0785507
• Sterimol/B1: 2.33897
• Sterimol/B2: 4.09901
• Sterimol/B3: 4.63661
• Sterimol/B4: 10.6744
• Sterimol/L: 18.0797

Surface and Volume Properties

• Accessible surface: 691.269
• Positive charged surface: 408.002
• Negative charged surface: 283.267
• Volume: 381.875
• Hydrophobic surface: 516.643
• Hydrophilic surface: 174.626

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