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| SMILES: | O(C)C1C(C2C(CC1OC(=O)c1c(cc(OCCC)cc1C)C)C[NH+]1C(C2)c2[nH]c3 cc(OC)ccc3c2CC1)C(OC)=O |
| InChI: | InChI=1/C35H44N2O7/c1-7-12-43-23-13-19(2)30(20(3)14-23)35(39)44-29-15-21-18-37-11-10-25-24-9-8-22(40-4)16-27(24)36-32(25)28(37)17-26(21)31(33(29)41-5)34(38)42-6/h8-9,13-14,16,21,26,28-29,31,33,36H,7,10-12,15,17-18H2,1-6H3/p+1/t21-,26+,28-,29-,31+,33+/m1/s1 |
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Potential Energy Epot(MMFF94)=116.561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 605.752 g/mol | logS: -6.77345 | SlogP: 4.22931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176785 | Sterimol/B1: 2.48094 | Sterimol/B2: 5.38653 | Sterimol/B3: 6.08215 | |||
| Sterimol/B4: 15.3541 | Sterimol/L: 19.9819 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 916.34 | Positive charged surface: 705.77 | Negative charged surface: 204.925 | Volume: 597.625 | |||
| Hydrophobic surface: 819.256 | Hydrophilic surface: 97.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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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