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| SMILES: | O(CC(=O)NC1CCCC(C)C1C)C(=O)/C(/NC(=O)C)=C\c1ccccc1 |
| InChI: | InChI=1/C21H28N2O4/c1-14-8-7-11-18(15(14)2)23-20(25)13-27-21(26)19(22-16(3)24)12-17-9-5-4-6-10-17/h4-6,9-10,12,14-15,18H,7-8,11,13H2,1-3H3,(H,22,24)(H,23,25)/b19-12-/t14-,15+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=108.978 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.465 g/mol | logS: -4.87861 | SlogP: 2.6477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0453179 | Sterimol/B1: 2.87973 | Sterimol/B2: 4.10007 | Sterimol/B3: 5.11046 | |||
| Sterimol/B4: 5.18493 | Sterimol/L: 20.5112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.734 | Positive charged surface: 436.166 | Negative charged surface: 232.568 | Volume: 373.125 | |||
| Hydrophobic surface: 524.714 | Hydrophilic surface: 144.02 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.