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| SMILES: | OC12C(CC3C(=C1O)C(=O)c1c(cccc1O)C3(O)C)C([NH+](C)C)C(=O)C(C( =O)N)C2=O |
| InChI: | InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,14-15,25,28,31-32H,7H2,1-3H3,(H2,23,30)/p+1/t9-,10+,14-,15-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.5108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.448 g/mol | logS: -2.46536 | SlogP: -1.9468 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138675 | Sterimol/B1: 2.23061 | Sterimol/B2: 4.33953 | Sterimol/B3: 5.10743 | |||
| Sterimol/B4: 6.05365 | Sterimol/L: 16.0246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.937 | Positive charged surface: 393.798 | Negative charged surface: 213.139 | Volume: 388.5 | |||
| Hydrophobic surface: 284.005 | Hydrophilic surface: 322.932 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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