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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(C(OC)=O)C |
| InChI: | InChI=1/C19H25N3O6/c1-13(18(25)27-2)21-17(24)15-9-6-10-22(15)16(23)11-20-19(26)28-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,20,26)(H,21,24)/t13-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.1787 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.424 g/mol | logS: -3.13474 | SlogP: 0.8479 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0324144 | Sterimol/B1: 3.42535 | Sterimol/B2: 3.56149 | Sterimol/B3: 3.88377 | |||
| Sterimol/B4: 9.11338 | Sterimol/L: 19.8224 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.876 | Positive charged surface: 500.707 | Negative charged surface: 218.169 | Volume: 370.125 | |||
| Hydrophobic surface: 540.943 | Hydrophilic surface: 177.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.