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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)CO |
| InChI: | InChI=1/C26H29NO10/c1-10-21(29)13(27)6-16(36-10)37-15-8-26(34,9-28)7-12-18(15)25(33)20-19(23(12)31)22(30)11-4-3-5-14(35-2)17(11)24(20)32/h3-5,10,13,15-16,21,28-29,31,33-34H,6-9,27H2,1-2H3/p+1/t10-,13+,15-,16-,21+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.523 g/mol | logS: -3.47386 | SlogP: -0.18913 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0897688 | Sterimol/B1: 2.34635 | Sterimol/B2: 3.44696 | Sterimol/B3: 6.31698 | |||
| Sterimol/B4: 10.4769 | Sterimol/L: 18.5862 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.53 | Positive charged surface: 569.075 | Negative charged surface: 183.455 | Volume: 451.875 | |||
| Hydrophobic surface: 451.494 | Hydrophilic surface: 301.036 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 3 | Oprea's lead like rule: 0 | ||||
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