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| SMILES: | O1C(C)C(O)C([NH2+]Cc2ccccc2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3 c(C1=O)c(OC)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C34H35NO11/c1-16-29(38)20(35-14-17-7-4-3-5-8-17)11-24(45-16)46-22-13-34(43,23(37)15-36)12-19-26(22)33(42)28-27(31(19)40)30(39)18-9-6-10-21(44-2)25(18)32(28)41/h3-10,16,20,22,24,29,35-36,38,40,42-43H,11-15H2,1-2H3/p+1/t16-,20+,22-,24-,29-,34-/m0/s1 |
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Potential Energy Epot(MMFF94)=128.251 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 634.658 g/mol | logS: -5.64869 | SlogP: 1.16807 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.111427 | Sterimol/B1: 2.16514 | Sterimol/B2: 4.755 | Sterimol/B3: 7.60956 | |||
| Sterimol/B4: 11.2588 | Sterimol/L: 19.7776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 902.706 | Positive charged surface: 608.181 | Negative charged surface: 294.525 | Volume: 569.25 | |||
| Hydrophobic surface: 619.857 | Hydrophilic surface: 282.849 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | 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: 3 | Oprea's lead like rule: 0 | ||||
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