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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)C(c2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C |
| InChI: | InChI=1/C26H29NO9/c1-9-13(28)8-15(36-16-7-12(27)22(29)10(2)35-16)19-17(9)24(31)20-21(26(19)33)25(32)18-11(23(20)30)5-4-6-14(18)34-3/h4-6,9-10,12-13,15-16,22,28-29,31,33H,7-8,27H2,1-3H3/p+1/t9-,10-,12-,13-,15-,16+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=104.532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.524 g/mol | logS: -3.87817 | SlogP: 1.0094 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121845 | Sterimol/B1: 2.42353 | Sterimol/B2: 3.31169 | Sterimol/B3: 6.07481 | |||
| Sterimol/B4: 11.1387 | Sterimol/L: 16.4434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.21 | Positive charged surface: 538.19 | Negative charged surface: 188.02 | Volume: 447.25 | |||
| Hydrophobic surface: 466.383 | Hydrophilic surface: 259.827 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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