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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(OC) c(O)c(OC)c1 |
| InChI: | InChI=1/C23H23O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30H,7H2,1-2H3/q-1/t14-,17-,19-,20+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=127.948 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.424 g/mol | logS: -3.08338 | SlogP: 0.0192 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.206982 | Sterimol/B1: 2.24285 | Sterimol/B2: 2.57951 | Sterimol/B3: 7.48427 | |||
| Sterimol/B4: 11.9685 | Sterimol/L: 14.7346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.761 | Positive charged surface: 461.946 | Negative charged surface: 227.815 | Volume: 418 | |||
| Hydrophobic surface: 432.658 | Hydrophilic surface: 257.103 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 11 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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