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| SMILES: | P(OCC)(OCC)(=O)C/C(/O)=C\1/C(=O)C(N(Cc2cc(OC)c(OC)cc2)C/1=O) CCCNC(OC(C)(C)C)=O |
| InChI: | InChI=1/C27H41N2O10P/c1-8-37-40(34,38-9-2)17-20(30)23-24(31)19(11-10-14-28-26(33)39-27(3,4)5)29(25(23)32)16-18-12-13-21(35-6)22(15-18)36-7/h12-13,15,19,30H,8-11,14,16-17H2,1-7H3,(H,28,33)/b23-20-/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.033 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 584.603 g/mol | logS: -4.50528 | SlogP: 3.563 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0814863 | Sterimol/B1: 2.42599 | Sterimol/B2: 5.97252 | Sterimol/B3: 6.72967 | |||
| Sterimol/B4: 9.65116 | Sterimol/L: 20.3277 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 920.605 | Positive charged surface: 667.871 | Negative charged surface: 252.734 | Volume: 545.375 | |||
| Hydrophobic surface: 649.177 | Hydrophilic surface: 271.428 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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