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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C 1=O)c2O)C(=O)CO |
| InChI: | InChI=1/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/p+1/t10-,14-,15-,17+,21+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=104.877 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.507 g/mol | logS: -3.75483 | SlogP: -0.62863 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0958344 | Sterimol/B1: 2.08119 | Sterimol/B2: 4.42376 | Sterimol/B3: 6.90385 | |||
| Sterimol/B4: 10.8631 | Sterimol/L: 17.3455 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.842 | Positive charged surface: 492.402 | Negative charged surface: 248.44 | Volume: 443.375 | |||
| Hydrophobic surface: 424.863 | Hydrophilic surface: 315.979 | |||||
| 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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