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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)COc1ccccc1 |
| InChI: | InChI=1/C33H33NO11/c1-15-28(36)19(34)11-23(44-15)45-21-13-33(41,22(35)14-43-16-7-4-3-5-8-16)12-18-25(21)32(40)27-26(30(18)38)29(37)17-9-6-10-20(42-2)24(17)31(27)39/h3-10,15,19,21,23,28,36,38,40-41H,11-14,34H2,1-2H3/p+1/t15-,19-,21+,23+,28+,33+/m1/s1 |
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Potential Energy Epot(MMFF94)=168.246 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 620.631 g/mol | logS: -5.85247 | SlogP: 1.46667 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.144609 | Sterimol/B1: 2.31213 | Sterimol/B2: 7.60716 | Sterimol/B3: 7.81728 | |||
| Sterimol/B4: 8.62697 | Sterimol/L: 18.6718 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 893.965 | Positive charged surface: 603.422 | Negative charged surface: 290.543 | Volume: 553.25 | |||
| Hydrophobic surface: 614.498 | Hydrophilic surface: 279.467 | |||||
| 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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