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| SMILES: | O1C(C)C(O)C([NH+](Cc2ccccc2)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O) c3c(C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C35H37NO10/c1-17-30(38)22(36(3)16-19-9-6-5-7-10-19)13-25(45-17)46-24-15-35(43,18(2)37)14-21-27(24)34(42)29-28(32(21)40)31(39)20-11-8-12-23(44-4)26(20)33(29)41/h5-12,17,22,24-25,30,38,40,42-43H,13-16H2,1-4H3/p+1/t17-,22-,24+,25+,30-,35+/m1/s1 |
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Potential Energy Epot(MMFF94)=133.021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 632.686 g/mol | logS: -5.98954 | SlogP: 2.14697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0582688 | Sterimol/B1: 2.29291 | Sterimol/B2: 5.38675 | Sterimol/B3: 6.04845 | |||
| Sterimol/B4: 11.5895 | Sterimol/L: 21.7239 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 924.695 | Positive charged surface: 630.406 | Negative charged surface: 294.29 | Volume: 582.875 | |||
| Hydrophobic surface: 687.45 | Hydrophilic surface: 237.245 | |||||
| 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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