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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+](CC(O)c2cc(O)ccc2)C)C1=O |
| InChI: | InChI=1/C24H33NO4/c1-15-6-5-9-24(2)12-22-18(11-20(15)24)19(23(28)29-22)13-25(3)14-21(27)16-7-4-8-17(26)10-16/h4,7-8,10,18-22,26-27H,1,5-6,9,11-14H2,2-3H3/p+1/t18-,19-,20+,21+,22-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.1714 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.539 g/mol | logS: -4.46505 | SlogP: 2.35 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0442218 | Sterimol/B1: 2.33044 | Sterimol/B2: 4.01301 | Sterimol/B3: 5.12091 | |||
| Sterimol/B4: 5.60081 | Sterimol/L: 20.2375 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.136 | Positive charged surface: 490.639 | Negative charged surface: 190.497 | Volume: 409.875 | |||
| Hydrophobic surface: 493.019 | Hydrophilic surface: 188.117 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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