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| SMILES: | O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC)c(OC)c1)C[NH+]1C(C2)c2[nH] c3cc(OC)ccc3c2CC1)C(OC)=O |
| InChI: | InChI=1/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,22-,24-,27-,28+,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=136.545 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: 0.036939 | Sterimol/B1: 4.21773 | Sterimol/B2: 4.34606 | Sterimol/B3: 5.76173 | |||
| Sterimol/B4: 6.95051 | Sterimol/L: 26.1527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 945.251 | Positive charged surface: 768.515 | Negative charged surface: 171.328 | Volume: 577.375 | |||
| Hydrophobic surface: 814.905 | Hydrophilic surface: 130.346 | |||||
| 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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