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| SMILES: | O1C(CC(=O)C)C(C(=O)C)C(C(=O)C)C(C(=O)C)C1Oc1ccc(cc1OC)C(=O)N CCC[NH+]1CCCCC1 |
| InChI: | InChI=1/C30H42N2O8/c1-18(33)16-25-26(19(2)34)27(20(3)35)28(21(4)36)30(40-25)39-23-11-10-22(17-24(23)38-5)29(37)31-12-9-15-32-13-7-6-8-14-32/h10-11,17,25-28,30H,6-9,12-16H2,1-5H3,(H,31,37)/p+1/t25-,26-,27+,28+,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.0686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 559.68 g/mol | logS: -3.1396 | SlogP: 1.5823 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0474253 | Sterimol/B1: 2.49262 | Sterimol/B2: 2.86287 | Sterimol/B3: 5.65452 | |||
| Sterimol/B4: 10.9478 | Sterimol/L: 23.0941 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 907.235 | Positive charged surface: 654.516 | Negative charged surface: 252.72 | Volume: 550.25 | |||
| Hydrophobic surface: 740.366 | Hydrophilic surface: 166.869 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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