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| SMILES: | O1C(CO)C(O)CC1N1C=C(OCCCc2ccccc2)C(=O)NC1=O |
| InChI: | InChI=1/C18H22N2O6/c21-11-15-13(22)9-16(26-15)20-10-14(17(23)19-18(20)24)25-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10,13,15-16,21-22H,4,7-9,11H2,(H,19,23,24)/t13-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.3145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.382 g/mol | logS: -2.39351 | SlogP: 0.49717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0586761 | Sterimol/B1: 3.58832 | Sterimol/B2: 3.83271 | Sterimol/B3: 5.28121 | |||
| Sterimol/B4: 6.89219 | Sterimol/L: 17.3891 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.534 | Positive charged surface: 422.081 | Negative charged surface: 214.452 | Volume: 329.375 | |||
| Hydrophobic surface: 416.618 | Hydrophilic surface: 219.916 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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.