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| SMILES: | Fc1ccc(cc1)-c1c2c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(=O)[O-])n(nc2C 1CC1)-c1ccccc1 |
| InChI: | InChI=1/C31H32FN3O4/c1-18(2)29-25(15-14-23(36)16-24(37)17-26(38)39)27(19-10-12-21(32)13-11-19)28-30(20-8-9-20)34-35(31(28)33-29)22-6-4-3-5-7-22/h3-7,10-15,18,20,23-24,36-37H,8-9,16-17H2,1-2H3,(H,38,39)/p-1/b15-14+/t23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.604 g/mol | logS: -7.83185 | SlogP: 4.4925 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0710056 | Sterimol/B1: 2.55598 | Sterimol/B2: 3.08332 | Sterimol/B3: 5.21099 | |||
| Sterimol/B4: 10.8004 | Sterimol/L: 21.1936 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.344 | Positive charged surface: 475.295 | Negative charged surface: 336.441 | Volume: 509.375 | |||
| Hydrophobic surface: 583.949 | Hydrophilic surface: 231.395 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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