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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OCC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C28H31NO10/c1-4-37-16-7-5-6-13-19(16)26(34)22-21(24(13)32)25(33)14-9-28(36,12(3)30)10-17(20(14)27(22)35)39-18-8-15(29)23(31)11(2)38-18/h5-7,11,15,17-18,23,31,33,35-36H,4,8-10,29H2,1-3H3/p+1/t11-,15+,17-,18-,23+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.98 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 542.561 g/mol | logS: -4.34232 | SlogP: 0.79767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.076439 | Sterimol/B1: 2.30864 | Sterimol/B2: 3.49697 | Sterimol/B3: 4.92809 | |||
| Sterimol/B4: 11.4838 | Sterimol/L: 17.8678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.362 | Positive charged surface: 556.684 | Negative charged surface: 236.678 | Volume: 484.5 | |||
| Hydrophobic surface: 483.412 | Hydrophilic surface: 309.95 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | 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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