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| SMILES: | O(CC(=O)[O-])c1cc(c2c(CC(CC2)C(C(=O)NCCO)C)c1C)C |
| InChI: | InChI=1/C19H27NO5/c1-11-8-17(25-10-18(22)23)13(3)16-9-14(4-5-15(11)16)12(2)19(24)20-6-7-21/h8,12,14,21H,4-7,9-10H2,1-3H3,(H,20,24)(H,22,23)/p-1/t12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=71.7128 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.419 g/mol | logS: -3.81701 | SlogP: 0.28158 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0406204 | Sterimol/B1: 2.08288 | Sterimol/B2: 3.21389 | Sterimol/B3: 3.35306 | |||
| Sterimol/B4: 8.63335 | Sterimol/L: 16.1403 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.953 | Positive charged surface: 407.002 | Negative charged surface: 217.95 | Volume: 340.5 | |||
| Hydrophobic surface: 437.024 | Hydrophilic surface: 187.929 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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