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| SMILES: | O1C(C)C(O)C([NH3+])C(O)C1OC1CCC(CCCC(CCCNC(=O)C1C)CC)C |
| InChI: | InChI=1/C23H44N2O5/c1-5-17-9-6-8-14(2)11-12-18(15(3)22(28)25-13-7-10-17)30-23-21(27)19(24)20(26)16(4)29-23/h14-21,23,26-27H,5-13,24H2,1-4H3,(H,25,28)/p+1/t14-,15-,16+,17+,18+,19-,20-,21-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.1398 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.622 g/mol | logS: -4.82843 | SlogP: 1.6076 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0840684 | Sterimol/B1: 2.01282 | Sterimol/B2: 5.73696 | Sterimol/B3: 6.05208 | |||
| Sterimol/B4: 6.08596 | Sterimol/L: 16.684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.908 | Positive charged surface: 548.341 | Negative charged surface: 139.567 | Volume: 452.375 | |||
| Hydrophobic surface: 467.048 | Hydrophilic surface: 220.86 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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