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| SMILES: | OC1CC(=O)C(C\C=C\CCCC(=O)[O-])C1NC(=O)C(O)CCCCC |
| InChI: | InChI=1/C19H31NO6/c1-2-3-6-10-14(21)19(26)20-18-13(15(22)12-16(18)23)9-7-4-5-8-11-17(24)25/h4,7,13-14,16,18,21,23H,2-3,5-6,8-12H2,1H3,(H,20,26)(H,24,25)/p-1/b7-4+/t13-,14-,16+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=25.1482 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.45 g/mol | logS: -3.10125 | SlogP: 0.2288 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.05896 | Sterimol/B1: 2.28733 | Sterimol/B2: 2.80139 | Sterimol/B3: 4.44261 | |||
| Sterimol/B4: 11.5632 | Sterimol/L: 16.6117 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.619 | Positive charged surface: 474.843 | Negative charged surface: 237.776 | Volume: 364.25 | |||
| Hydrophobic surface: 434.102 | Hydrophilic surface: 278.517 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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