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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)C(=O)C[NH+]1CC[NH+](CC1)C |
| InChI: | InChI=1/C32H39N3O10/c1-15-27(37)18(33)11-22(44-15)45-20-13-32(42,21(36)14-35-9-7-34(2)8-10-35)12-17-24(20)31(41)26-25(29(17)39)28(38)16-5-4-6-19(43-3)23(16)30(26)40/h4-6,15,18,20,22,27,37,39,41-42H,7-14,33H2,1-3H3/p+2/t15-,18+,20-,22-,27+,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=189.025 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 628.699 g/mol | logS: -3.90359 | SlogP: -3.19913 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.136366 | Sterimol/B1: 3.34064 | Sterimol/B2: 4.6608 | Sterimol/B3: 6.84192 | |||
| Sterimol/B4: 10.8869 | Sterimol/L: 20.4094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 901.197 | Positive charged surface: 716.579 | Negative charged surface: 184.618 | Volume: 572.5 | |||
| Hydrophobic surface: 562.045 | Hydrophilic surface: 339.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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