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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O C)ccc3)c2O |
| InChI: | InChI=1/C25H27NO9/c1-9-21(28)13(26)8-16(34-9)35-15-7-10(27)6-12-18(15)25(32)20-19(23(12)30)22(29)11-4-3-5-14(33-2)17(11)24(20)31/h3-5,9-10,13,15-16,21,27-28,30,32H,6-8,26H2,1-2H3/p+1/t9-,10+,13+,15+,16-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.497 g/mol | logS: -3.6764 | SlogP: 0.44837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0657571 | Sterimol/B1: 2.22012 | Sterimol/B2: 6.10014 | Sterimol/B3: 6.12714 | |||
| Sterimol/B4: 7.78614 | Sterimol/L: 17.309 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.152 | Positive charged surface: 534.2 | Negative charged surface: 174.952 | Volume: 427.875 | |||
| Hydrophobic surface: 437.29 | Hydrophilic surface: 271.862 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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