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| SMILES: | O1C(CO)C(NC(=O)C(NC(OC(C)(C)C)=O)CCC(OCc2ccccc2)=O)C([O-])C1 n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C27H34N7O8/c1-27(2,3)42-26(39)32-16(9-10-18(36)40-12-15-7-5-4-6-8-15)24(38)33-19-17(11-35)41-25(21(19)37)34-14-31-20-22(28)29-13-30-23(20)34/h4-8,13-14,16-17,19,21,25,35H,9-12H2,1-3H3,(H,32,39)(H,33,38)(H2,28,29,30)/q-1/t16-,17+,19+,21-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=79.2503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 584.61 g/mol | logS: -4.90009 | SlogP: 1.3609 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0519399 | Sterimol/B1: 2.54075 | Sterimol/B2: 4.52484 | Sterimol/B3: 4.84979 | |||
| Sterimol/B4: 11.3487 | Sterimol/L: 24.7263 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 944.683 | Positive charged surface: 632.163 | Negative charged surface: 312.519 | Volume: 534.5 | |||
| Hydrophobic surface: 555.143 | Hydrophilic surface: 389.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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