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| SMILES: | O1C(C[NH3+])C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C 1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C27H30N2O10/c1-10(30)27(36)7-12-19(15(8-27)38-17-6-13(29)24(33)16(9-28)39-17)26(35)21-20(23(12)32)22(31)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,13,15-17,24,32-33,35-36H,6-9,28-29H2,1-2H3/p+2/t13-,15-,16-,17-,24-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=110.406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.557 g/mol | logS: -3.35487 | SlogP: -1.37043 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104368 | Sterimol/B1: 2.16866 | Sterimol/B2: 4.00594 | Sterimol/B3: 4.11397 | |||
| Sterimol/B4: 11.341 | Sterimol/L: 16.6141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.261 | Positive charged surface: 568.59 | Negative charged surface: 177.671 | Volume: 479.25 | |||
| Hydrophobic surface: 471.119 | Hydrophilic surface: 275.142 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 2 | |||
| 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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