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| SMILES: | O(C(=O)c1cc(ccc1)C)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C18H25NO3/c1-12-6-4-8-15(10-12)18(21)22-11-17(20)19-16-9-5-7-13(2)14(16)3/h4,6,8,10,13-14,16H,5,7,9,11H2,1-3H3,(H,19,20)/t13-,14+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=60.2135 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.402 g/mol | logS: -4.60123 | SlogP: 3.09272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0360253 | Sterimol/B1: 3.19576 | Sterimol/B2: 3.32422 | Sterimol/B3: 3.82508 | |||
| Sterimol/B4: 5.07535 | Sterimol/L: 19.2316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.904 | Positive charged surface: 393.944 | Negative charged surface: 197.96 | Volume: 315.125 | |||
| Hydrophobic surface: 477.929 | Hydrophilic surface: 113.975 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.