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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCCCCC(NC(OC(C)(C)C)=O)C(=O)[ O-] |
| InChI: | InChI=1/C26H32N2O6/c1-26(2,3)34-25(32)28-22(23(29)30)14-8-9-15-27-24(31)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/p-1/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.6745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.542 g/mol | logS: -6.18526 | SlogP: 3.3386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0875207 | Sterimol/B1: 3.87751 | Sterimol/B2: 4.10629 | Sterimol/B3: 7.08278 | |||
| Sterimol/B4: 7.95542 | Sterimol/L: 21.0495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 820.862 | Positive charged surface: 506.108 | Negative charged surface: 304.911 | Volume: 459.25 | |||
| Hydrophobic surface: 598.131 | Hydrophilic surface: 222.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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