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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OCCC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C29H33NO10/c1-4-8-38-17-7-5-6-14-20(17)27(35)23-22(25(14)33)26(34)15-10-29(37,13(3)31)11-18(21(15)28(23)36)40-19-9-16(30)24(32)12(2)39-19/h5-7,12,16,18-19,24,32,34,36-37H,4,8-11,30H2,1-3H3/p+1/t12-,16-,18-,19+,24+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.9625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 556.588 g/mol | logS: -4.54409 | SlogP: 1.18777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103727 | Sterimol/B1: 3.2332 | Sterimol/B2: 3.95598 | Sterimol/B3: 5.41633 | |||
| Sterimol/B4: 10.5158 | Sterimol/L: 16.3462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 820.658 | Positive charged surface: 584.994 | Negative charged surface: 235.664 | Volume: 501.5 | |||
| Hydrophobic surface: 536.485 | Hydrophilic surface: 284.173 | |||||
| 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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