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| SMILES: | O1C2C(OC(OC2)C)C(O)C(O)C1Oc1c2c(cc3OCOc13)C(C1C(C2)COC1=O)c1 cc(OC)c(O)c(OC)c1 |
| InChI: | InChI=1/C29H32O13/c1-11-36-9-19-26(40-11)23(31)24(32)29(41-19)42-25-15-4-13-8-37-28(33)21(13)20(14(15)7-18-27(25)39-10-38-18)12-5-16(34-2)22(30)17(6-12)35-3/h5-7,11,13,19-21,23-24,26,29-32H,4,8-10H2,1-3H3/t11-,13+,19+,20+,21-,23-,24+,26+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=224.601 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 588.562 g/mol | logS: -3.78954 | SlogP: 1.20217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0928912 | Sterimol/B1: 3.46104 | Sterimol/B2: 3.95401 | Sterimol/B3: 5.21562 | |||
| Sterimol/B4: 7.42001 | Sterimol/L: 20.0617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.984 | Positive charged surface: 592.487 | Negative charged surface: 167.497 | Volume: 500.25 | |||
| Hydrophobic surface: 500.587 | Hydrophilic surface: 259.397 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.