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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)C |
| InChI: | InChI=1/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11+,14-,16+,17+,22-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=108.308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.55 g/mol | logS: -3.80107 | SlogP: 0.19937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100771 | Sterimol/B1: 2.35334 | Sterimol/B2: 4.42195 | Sterimol/B3: 7.00287 | |||
| Sterimol/B4: 9.66663 | Sterimol/L: 18.3609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.495 | Positive charged surface: 559.739 | Negative charged surface: 207.756 | Volume: 471 | |||
| Hydrophobic surface: 469.859 | Hydrophilic surface: 297.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | 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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