ENAMINE-ZINC06349171

MMsINC code: MMs01662146

• Type: Ionized
• Formula: C₂₄H₂₁N₂O₅-
• SMILES: O(CC(=O)[O-])c1ccc(cc1)\C=C\1/c2nc3c(cccc3)c(c2C[NH+](C/1)CC)C(=O)[O-]
• InChI: InChI=1/C24H22N2O5/c1-2-26-12-16(11-15-7-9-17(10-8-15)31-14-21(27)28)23-19(13-26)22(24(29)30)18-5-3-4-6-20(18)25-23/h3-11H,2,12-14H2,1H3,(H,27,28)(H,29,30)/p-1/b16-11+

Potential Energy
Epot(MMFF94)=70.2708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.441 g/mol
• logS: -5.24284
• SlogP: -0.0476
• Reactive groups: 0

Topological Properties

• Globularity: 0.046468
• Sterimol/B1: 2.49569
• Sterimol/B2: 3.2352
• Sterimol/B3: 3.97814
• Sterimol/B4: 9.29323
• Sterimol/L: 19.807

Surface and Volume Properties

• Accessible surface: 680.654
• Positive charged surface: 377.307
• Negative charged surface: 298.095
• Volume: 390
• Hydrophobic surface: 447.776
• Hydrophilic surface: 232.878

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1