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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C(=O)COC(C)C |
| InChI: | InChI=1/C30H35NO11/c1-12(2)40-11-19(32)30(38)9-15-22(18(10-30)42-20-8-16(31)25(33)13(3)41-20)29(37)24-23(27(15)35)26(34)14-6-5-7-17(39-4)21(14)28(24)36/h5-7,12-13,16,18,20,25,33,35,37-38H,8-11,31H2,1-4H3/p+1/t13-,16-,18-,20+,25+,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.852 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 586.614 g/mol | logS: -4.80481 | SlogP: 0.81267 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.101286 | Sterimol/B1: 2.24878 | Sterimol/B2: 4.35549 | Sterimol/B3: 6.7601 | |||
| Sterimol/B4: 11.9447 | Sterimol/L: 17.8586 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 873.957 | Positive charged surface: 642.923 | Negative charged surface: 231.034 | Volume: 527.25 | |||
| Hydrophobic surface: 569.74 | Hydrophilic surface: 304.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 2 | Oprea's lead like rule: 0 | ||||
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