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| SMILES: | OC1C23C(Nc4c2cccc4)C2[NH+]4C(C3)C1(C(C2)\C(\C4)=C/C)C(OC)=O |
| InChI: | InChI=1/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/p+1/b11-3-/t13-,15-,16-,17+,18-,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=105.966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.442 g/mol | logS: -2.4161 | SlogP: 0.258 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171307 | Sterimol/B1: 2.44987 | Sterimol/B2: 4.59875 | Sterimol/B3: 5.21992 | |||
| Sterimol/B4: 5.85417 | Sterimol/L: 14.8398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.317 | Positive charged surface: 406.524 | Negative charged surface: 139.793 | Volume: 338.25 | |||
| Hydrophobic surface: 447 | Hydrophilic surface: 99.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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