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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)C |
| InChI: | InChI=1/C27H29NO9/c1-10(29)12-7-14-20(17(8-12)37-18-9-15(28)23(30)11(2)36-18)27(34)22-21(25(14)32)24(31)13-5-4-6-16(35-3)19(13)26(22)33/h4-6,11-12,15,17-18,23,30,32,34H,7-9,28H2,1-3H3/p+1/t11-,12+,15+,17-,18-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.8423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.535 g/mol | logS: -3.97413 | SlogP: 1.29267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109396 | Sterimol/B1: 2.34513 | Sterimol/B2: 3.29637 | Sterimol/B3: 6.47785 | |||
| Sterimol/B4: 11.3147 | Sterimol/L: 17.7126 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.693 | Positive charged surface: 554.044 | Negative charged surface: 204.649 | Volume: 459.375 | |||
| Hydrophobic surface: 508.089 | Hydrophilic surface: 250.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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