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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(OC)=Cc2c1c(O)c1c(C(=O)c3c(C1=O)c (OC)ccc3)c2O |
| InChI: | InChI=1/C26H27NO9/c1-10-22(28)14(27)9-17(35-10)36-16-8-11(33-2)7-13-19(16)26(32)21-20(24(13)30)23(29)12-5-4-6-15(34-3)18(12)25(21)31/h4-7,10,14,16-17,22,28,30,32H,8-9,27H2,1-3H3/p+1/t10-,14+,16+,17-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.9872 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.508 g/mol | logS: -4.08985 | SlogP: 1.5323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0889387 | Sterimol/B1: 2.36097 | Sterimol/B2: 4.02615 | Sterimol/B3: 6.5 | |||
| Sterimol/B4: 9.80342 | Sterimol/L: 17.6636 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.503 | Positive charged surface: 564.534 | Negative charged surface: 180.97 | Volume: 443.375 | |||
| Hydrophobic surface: 509.037 | Hydrophilic surface: 236.466 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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