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| SMILES: | O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(OC)C(O)C2[O-])cccc6) c1c3cccc1 |
| InChI: | InChI=1/C27H22N3O5/c1-27-24(34-2)22(31)23(32)26(35-27)29-15-9-5-3-7-12(15)18-19-14(11-28-25(19)33)17-13-8-4-6-10-16(13)30(27)21(17)20(18)29/h3-10,22-24,26,31H,11H2,1-2H3,(H,28,33)/q-1/t22-,23+,24+,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.485 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.489 g/mol | logS: -6.22789 | SlogP: 4.2093 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105465 | Sterimol/B1: 2.20437 | Sterimol/B2: 5.55283 | Sterimol/B3: 6.11981 | |||
| Sterimol/B4: 7.32692 | Sterimol/L: 14.9292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.054 | Positive charged surface: 386.104 | Negative charged surface: 234.86 | Volume: 419.875 | |||
| Hydrophobic surface: 489.373 | Hydrophilic surface: 155.681 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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