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| SMILES: | O1C2CCC3(C(CCC(O)C3CC(=O)NCc3cc4OCOc4cc3)C2(COC1C[NH3+])C)C |
| InChI: | InChI=1/C25H36N2O6/c1-24-8-7-21-25(2,13-30-23(11-26)33-21)20(24)6-4-17(28)16(24)10-22(29)27-12-15-3-5-18-19(9-15)32-14-31-18/h3,5,9,16-17,20-21,23,28H,4,6-8,10-14,26H2,1-2H3,(H,27,29)/p+1/t16-,17-,20-,21-,23-,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.7672 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.579 g/mol | logS: -3.27438 | SlogP: 1.8649 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0899114 | Sterimol/B1: 2.72804 | Sterimol/B2: 3.41351 | Sterimol/B3: 6.58513 | |||
| Sterimol/B4: 6.62274 | Sterimol/L: 20.7171 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.074 | Positive charged surface: 556.991 | Negative charged surface: 170.083 | Volume: 445.125 | |||
| Hydrophobic surface: 497.101 | Hydrophilic surface: 229.973 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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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