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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(cc(OC)cc3)c2CC1)C(OC)=O |
| InChI: | InChI=1/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,21+,24+,27-,28+,31-/m0/s1 |
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Potential Energy Epot(MMFF94)=138.691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 609.696 g/mol | logS: -5.39739 | SlogP: 2.84947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17835 | Sterimol/B1: 2.4151 | Sterimol/B2: 4.89349 | Sterimol/B3: 6.67779 | |||
| Sterimol/B4: 11.7678 | Sterimol/L: 22.0276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 929.987 | Positive charged surface: 769.99 | Negative charged surface: 154.992 | Volume: 577.875 | |||
| Hydrophobic surface: 809.765 | Hydrophilic surface: 120.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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