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| SMILES: | S1CC[NH+](CC1)C1CC(OC(C)C1O)OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C 1=O)c(OC)ccc3)c2O)C(O)CO |
| InChI: | InChI=1/C31H37NO11S/c1-14-26(35)17(32-6-8-44-9-7-32)10-21(42-14)43-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19-21,26,33-35,37,39-40H,6-13H2,1-2H3/p+1/t14-,17-,19-,20-,21+,26+,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=161.677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 632.707 g/mol | logS: -4.61857 | SlogP: -0.43843 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118169 | Sterimol/B1: 2.16289 | Sterimol/B2: 7.65442 | Sterimol/B3: 8.64518 | |||
| Sterimol/B4: 9.17481 | Sterimol/L: 18.8507 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 877.861 | Positive charged surface: 647.411 | Negative charged surface: 230.45 | Volume: 559.125 | |||
| Hydrophobic surface: 585.395 | Hydrophilic surface: 292.466 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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