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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)C1(OCC(CO1)(C)C)C |
| InChI: | InChI=1/C32H39NO11/c1-14-25(34)17(33)9-20(43-14)44-19-11-32(39,31(4)41-12-30(2,3)13-42-31)10-16-22(19)29(38)24-23(27(16)36)26(35)15-7-6-8-18(40-5)21(15)28(24)37/h6-8,14,17,19-20,25,34,36,38-39H,9-13,33H2,1-5H3/p+1/t14-,17+,19+,20-,25+,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=139.33 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 614.668 g/mol | logS: -5.099 | SlogP: 1.60777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0775565 | Sterimol/B1: 2.30266 | Sterimol/B2: 3.42792 | Sterimol/B3: 6.17245 | |||
| Sterimol/B4: 12.9972 | Sterimol/L: 19.861 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 873.124 | Positive charged surface: 668.588 | Negative charged surface: 204.535 | Volume: 555.75 | |||
| Hydrophobic surface: 574.445 | Hydrophilic surface: 298.679 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | 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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