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| SMILES: | O(C(=O)c1ccc(cc1)C(NC(=O)c1ccccc1)C1(CC1C1CCCCC1)C)C |
| InChI: | InChI=1/C26H31NO3/c1-26(17-22(26)18-9-5-3-6-10-18)23(27-24(28)20-11-7-4-8-12-20)19-13-15-21(16-14-19)25(29)30-2/h4,7-8,11-16,18,22-23H,3,5-6,9-10,17H2,1-2H3,(H,27,28)/t22-,23-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.746 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.538 g/mol | logS: -7.5004 | SlogP: 5.6463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152406 | Sterimol/B1: 3.4792 | Sterimol/B2: 4.18299 | Sterimol/B3: 4.90891 | |||
| Sterimol/B4: 9.39747 | Sterimol/L: 17.3368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.358 | Positive charged surface: 464.527 | Negative charged surface: 235.83 | Volume: 419 | |||
| Hydrophobic surface: 625.899 | Hydrophilic surface: 74.459 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.