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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC) ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C27H29NO10/c1-10-23(31)14(28)8-18(37-10)38-17-7-11(15(30)9-29)6-13-20(17)27(35)22-21(25(13)33)24(32)12-4-3-5-16(36-2)19(12)26(22)34/h3-5,10-11,14,17-18,23,29,31,33,35H,6-9,28H2,1-2H3/p+1/t10-,11-,14-,17+,18+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.5485 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.534 g/mol | logS: -3.76423 | SlogP: 0.26507 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0629612 | Sterimol/B1: 2.31454 | Sterimol/B2: 4.71774 | Sterimol/B3: 5.65759 | |||
| Sterimol/B4: 8.58539 | Sterimol/L: 18.0206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.812 | Positive charged surface: 568.234 | Negative charged surface: 208.578 | Volume: 465.875 | |||
| Hydrophobic surface: 479.938 | Hydrophilic surface: 296.874 | |||||
| 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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