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| SMILES: | O(C)c1ccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2C(O)=O)cc1 |
| InChI: | InChI=1/C22H24N2O5/c1-29-15-12-10-14(11-13-15)23-21(26)18-8-4-5-9-19(18)24-20(25)16-6-2-3-7-17(16)22(27)28/h4-5,8-13,16-17H,2-3,6-7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.4641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.443 g/mol | logS: -4.69896 | SlogP: 3.777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0290122 | Sterimol/B1: 2.54467 | Sterimol/B2: 2.5543 | Sterimol/B3: 3.30916 | |||
| Sterimol/B4: 10.79 | Sterimol/L: 17.0839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.82 | Positive charged surface: 445.978 | Negative charged surface: 216.842 | Volume: 370.5 | |||
| Hydrophobic surface: 528.08 | Hydrophilic surface: 134.74 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
