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| SMILES: | O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1nc[nH]c1)Cc1c cccc1 |
| InChI: | InChI=1/C30H30N4O5/c35-28(26(17-25-18-31-21-32-25)34-30(37)39-20-24-14-8-3-9-15-24)33-27(16-22-10-4-1-5-11-22)29(36)38-19-23-12-6-2-7-13-23/h1-15,18,21,26-27H,16-17,19-20H2,(H,31,32)(H,33,35)(H,34,37)/t26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=115.195 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.593 g/mol | logS: -6.37235 | SlogP: 4.25084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0968148 | Sterimol/B1: 2.13582 | Sterimol/B2: 3.14914 | Sterimol/B3: 7.73917 | |||
| Sterimol/B4: 9.19233 | Sterimol/L: 23.1524 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 868.998 | Positive charged surface: 537.134 | Negative charged surface: 331.864 | Volume: 505 | |||
| Hydrophobic surface: 713.997 | Hydrophilic surface: 155.001 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
