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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(C(=O)C)C(N=[N+]=[N-])c2c1c(O) c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O |
| InChI: | InChI=1/C27H28N4O10/c1-9-21(33)12(28)7-15(40-9)41-14-8-27(38,10(2)32)26(30-31-29)20-17(14)24(36)19-18(25(20)37)22(34)11-5-4-6-13(39-3)16(11)23(19)35/h4-6,9,12,14-15,21,26,33,36-38H,7-8,28H2,1-3H3/p+1/t9-,12+,14-,15-,21+,26+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 569.547 g/mol | logS: -4.11976 | SlogP: 1.312 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0744459 | Sterimol/B1: 3.27766 | Sterimol/B2: 5.50434 | Sterimol/B3: 6.30006 | |||
| Sterimol/B4: 8.63512 | Sterimol/L: 18.2828 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 788.545 | Positive charged surface: 529.343 | Negative charged surface: 259.202 | Volume: 487.625 | |||
| Hydrophobic surface: 442.486 | Hydrophilic surface: 346.059 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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