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| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)/C(=C(/O )\NCNC1CC(N(O)C(C1)(C)C)(C)C)/C2=O |
| InChI: | InChI=1/C32H44N4O9/c1-29(2)12-15(13-30(3,4)36(29)45)33-14-34-28(42)22-25(39)23(35(6)7)18-11-17-21(26(40)32(18,44)27(22)41)24(38)20-16(31(17,5)43)9-8-10-19(20)37/h8-10,15,17-18,21,23,33-34,37,42-45H,11-14H2,1-7H3/b28-22+/t17-,18-,21-,23+,31-,32-/m1/s1 |
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Potential Energy Epot(MMFF94)=195.714 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 628.723 g/mol | logS: -3.58928 | SlogP: 1.0591 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.109694 | Sterimol/B1: 3.13498 | Sterimol/B2: 6.14966 | Sterimol/B3: 6.72267 | |||
| Sterimol/B4: 8.3 | Sterimol/L: 18.309 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 862.258 | Positive charged surface: 604.706 | Negative charged surface: 257.553 | Volume: 571 | |||
| Hydrophobic surface: 514.854 | Hydrophilic surface: 347.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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