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| SMILES: | O1C(CNC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC(CO)C)C |
| InChI: | InChI=1/C18H30N2O5/c1-13(12-21)20-16(22)10-15-8-6-4-3-5-7-9-17(23)25-14(2)11-19-18(15)24/h4,6,13-15,21H,3,5,7-12H2,1-2H3,(H,19,24)(H,20,22)/b6-4+/t13-,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.9316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.447 g/mol | logS: -1.76499 | SlogP: 1.0579 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.207209 | Sterimol/B1: 2.94853 | Sterimol/B2: 3.08097 | Sterimol/B3: 6.24538 | |||
| Sterimol/B4: 8.10836 | Sterimol/L: 14.5828 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.457 | Positive charged surface: 441.291 | Negative charged surface: 145.167 | Volume: 350.25 | |||
| Hydrophobic surface: 400.467 | Hydrophilic surface: 185.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.