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| SMILES: | O1c2cc(ccc2OC1)C(\C(=C(\O)/C)\C(=O)NCc1ccccc1)C(C(=O)C)C(=O) NCc1ccccc1 |
| InChI: | InChI=1/C30H30N2O6/c1-19(33)26(29(35)31-16-21-9-5-3-6-10-21)28(23-13-14-24-25(15-23)38-18-37-24)27(20(2)34)30(36)32-17-22-11-7-4-8-12-22/h3-15,26,28,34H,16-18H2,1-2H3,(H,31,35)(H,32,36)/b27-20+/t26-,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=104.544 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.578 g/mol | logS: -5.42255 | SlogP: 4.7017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144451 | Sterimol/B1: 2.47365 | Sterimol/B2: 3.44975 | Sterimol/B3: 7.30154 | |||
| Sterimol/B4: 9.3715 | Sterimol/L: 19.5911 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.68 | Positive charged surface: 473.936 | Negative charged surface: 327.744 | Volume: 489.625 | |||
| Hydrophobic surface: 637.374 | Hydrophilic surface: 164.306 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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