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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+](CC(O)C(O)C(O)C(O)CO)C)C1=O |
| InChI: | InChI=1/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3/p+1/t13-,14-,15+,16+,17-,18-,19+,20-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.1067 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.546 g/mol | logS: -2.24894 | SlogP: -1.7488 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.047239 | Sterimol/B1: 2.56355 | Sterimol/B2: 3.08277 | Sterimol/B3: 4.82351 | |||
| Sterimol/B4: 7.02362 | Sterimol/L: 21.14 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.604 | Positive charged surface: 533.035 | Negative charged surface: 153.569 | Volume: 416.125 | |||
| Hydrophobic surface: 436.428 | Hydrophilic surface: 250.176 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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