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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1cc2CC[NH+]3C4(CC(OC)C=CC4=CC3)c2cc1O C |
| InChI: | InChI=1/C24H31NO8/c1-30-15-4-3-14-6-8-25-7-5-13-9-18(17(31-2)10-16(13)24(14,25)11-15)32-23-22(29)21(28)20(27)19(12-26)33-23/h3-4,6,9-10,15,19-23,26-29H,5,7-8,11-12H2,1-2H3/p+1/t15-,19-,20-,21+,22-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.18 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.519 g/mol | logS: -2.54194 | SlogP: -1.26343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105742 | Sterimol/B1: 2.38989 | Sterimol/B2: 2.67035 | Sterimol/B3: 5.97902 | |||
| Sterimol/B4: 9.06366 | Sterimol/L: 15.7192 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.528 | Positive charged surface: 528.368 | Negative charged surface: 155.16 | Volume: 426.875 | |||
| Hydrophobic surface: 482.608 | Hydrophilic surface: 200.92 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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