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| SMILES: | O1C(C)C(O)C([NH3+])C(O)C1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O )c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C27H29NO11/c1-9-20(30)19(28)25(35)26(38-9)39-14-8-27(36,10(2)29)7-12-16(14)24(34)18-17(22(12)32)21(31)11-5-4-6-13(37-3)15(11)23(18)33/h4-6,9,14,19-20,25-26,30,32,34-36H,7-8,28H2,1-3H3/p+1/t9-,14-,19+,20-,25+,26+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.533 g/mol | logS: -3.6108 | SlogP: -0.62163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0836707 | Sterimol/B1: 1.969 | Sterimol/B2: 5.66314 | Sterimol/B3: 6.69883 | |||
| Sterimol/B4: 9.41262 | Sterimol/L: 18.1837 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.941 | Positive charged surface: 537.723 | Negative charged surface: 233.218 | Volume: 469.5 | |||
| Hydrophobic surface: 471.355 | Hydrophilic surface: 299.586 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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