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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCc1ccccc1CC(NC(OC(C)(C)C)=O) C(=O)[O-] |
| InChI: | InChI=1/C30H32N2O6/c1-30(2,3)38-29(36)32-26(27(33)34)16-19-10-4-5-11-20(19)17-31-28(35)37-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/p-1/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.0074 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.586 g/mol | logS: -7.38288 | SlogP: 4.17737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.195957 | Sterimol/B1: 3.54493 | Sterimol/B2: 3.66065 | Sterimol/B3: 7.14446 | |||
| Sterimol/B4: 8.83782 | Sterimol/L: 17.6492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 786.07 | Positive charged surface: 458.899 | Negative charged surface: 316.477 | Volume: 498 | |||
| Hydrophobic surface: 604.172 | Hydrophilic surface: 181.898 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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