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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NCC(=O)NCC(OC)=O |
| InChI: | InChI=1/C18H25N3O6/c1-3-7-14(17(24)20-10-15(22)19-11-16(23)26-2)21-18(25)27-12-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H,19,22)(H,20,24)(H,21,25)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.1266 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.413 g/mol | logS: -3.40534 | SlogP: 0.7533 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0220784 | Sterimol/B1: 2.12375 | Sterimol/B2: 3.06285 | Sterimol/B3: 3.84439 | |||
| Sterimol/B4: 9.47482 | Sterimol/L: 23.62 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.97 | Positive charged surface: 495.122 | Negative charged surface: 218.848 | Volume: 360.25 | |||
| Hydrophobic surface: 492.807 | Hydrophilic surface: 221.163 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.