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| SMILES: | O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC(OCC)=O)c(OC)c1)C[NH+]1C(C2 )c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O |
| InChI: | InChI=1/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/p+1/t19-,23-,25-,28-,29-,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 667.732 g/mol | logS: -6.0972 | SlogP: 3.37617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0326877 | Sterimol/B1: 4.02081 | Sterimol/B2: 5.414 | Sterimol/B3: 5.6735 | |||
| Sterimol/B4: 6.41965 | Sterimol/L: 29.7867 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1038.44 | Positive charged surface: 817.158 | Negative charged surface: 215.305 | Volume: 624.125 | |||
| Hydrophobic surface: 859.942 | Hydrophilic surface: 178.498 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | 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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