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| SMILES: | O(Cc1ccccc1)C(=O)CCC(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(=O)N |
| InChI: | InChI=1/C23H35N3O6/c1-15(2)13-18(26-22(30)32-23(3,4)5)21(29)25-17(20(24)28)11-12-19(27)31-14-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H2,24,28)(H,25,29)(H,26,30)/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=89.1401 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.548 g/mol | logS: -5.09187 | SlogP: 2.6859 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0564221 | Sterimol/B1: 2.05973 | Sterimol/B2: 4.45024 | Sterimol/B3: 6.38067 | |||
| Sterimol/B4: 9.15714 | Sterimol/L: 20.3589 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.48 | Positive charged surface: 522.626 | Negative charged surface: 279.854 | Volume: 441.375 | |||
| Hydrophobic surface: 512.648 | Hydrophilic surface: 289.832 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.