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| SMILES: | O(CC(O)CN1CCCCC1C)c1ccc(cc1OC)\C=C\C |
| InChI: | InChI=1/C19H29NO3/c1-4-7-16-9-10-18(19(12-16)22-3)23-14-17(21)13-20-11-6-5-8-15(20)2/h4,7,9-10,12,15,17,21H,5-6,8,11,13-14H2,1-3H3/b7-4+/t15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.7132 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.445 g/mol | logS: -3.68944 | SlogP: 3.3424 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0392354 | Sterimol/B1: 2.55852 | Sterimol/B2: 3.02488 | Sterimol/B3: 4.27239 | |||
| Sterimol/B4: 8.40943 | Sterimol/L: 19.1106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.154 | Positive charged surface: 474.032 | Negative charged surface: 165.122 | Volume: 340.125 | |||
| Hydrophobic surface: 553.15 | Hydrophilic surface: 86.004 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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