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| SMILES: | O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(O)(C2)C(O)=O)cccc6)c 1c3cccc1 |
| InChI: | InChI=1/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t17-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=141.039 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.454 g/mol | logS: -6.41388 | SlogP: 4.2401 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0636042 | Sterimol/B1: 2.1885 | Sterimol/B2: 4.5227 | Sterimol/B3: 5.2765 | |||
| Sterimol/B4: 8.13309 | Sterimol/L: 15.1398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.714 | Positive charged surface: 347.334 | Negative charged surface: 248.809 | Volume: 395 | |||
| Hydrophobic surface: 410.338 | Hydrophilic surface: 211.376 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
