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| SMILES: | O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC)c(OC)c1)C[NH+]1C(C2)c2[nH] c3c(c2CC1)cccc3)C(OC)=O |
| InChI: | InChI=1/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/p+1/t18-,21+,23+,26+,27+,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=127.187 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 579.67 g/mol | logS: -5.34701 | SlogP: 2.84087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0820402 | Sterimol/B1: 2.16026 | Sterimol/B2: 4.40327 | Sterimol/B3: 5.27967 | |||
| Sterimol/B4: 11.3931 | Sterimol/L: 22.6248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 900.528 | Positive charged surface: 716.082 | Negative charged surface: 178.601 | Volume: 551 | |||
| Hydrophobic surface: 786.014 | Hydrophilic surface: 114.514 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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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