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| SMILES: | O1C2C(C(C[NH2+]CCCOCC)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C20H33NO4/c1-4-24-10-6-9-21-12-15-17-16(25-19(15)23)11-14-8-5-7-13(2)20(14,3)18(17)22/h8,13,15-18,21-22H,4-7,9-12H2,1-3H3/p+1/t13-,15+,16+,17-,18+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=48.2518 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.495 g/mol | logS: -2.27283 | SlogP: 1.2614 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655553 | Sterimol/B1: 4.02036 | Sterimol/B2: 4.28991 | Sterimol/B3: 4.73284 | |||
| Sterimol/B4: 5.19813 | Sterimol/L: 19.9026 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.163 | Positive charged surface: 499.962 | Negative charged surface: 143.201 | Volume: 366.625 | |||
| Hydrophobic surface: 470.746 | Hydrophilic surface: 172.417 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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