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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)/C(=N/N1CCCCC1)/C |
| InChI: | InChI=1/C32H39N3O9/c1-15-27(36)19(33)12-22(43-15)44-21-14-32(41,16(2)34-35-10-5-4-6-11-35)13-18-24(21)31(40)26-25(29(18)38)28(37)17-8-7-9-20(42-3)23(17)30(26)39/h7-9,15,19,21-22,27,36,38,40-41H,4-6,10-14,33H2,1-3H3/p+1/b34-16-/t15-,19+,21-,22-,27-,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.422 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 610.684 g/mol | logS: -4.6369 | SlogP: 1.68037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106444 | Sterimol/B1: 2.50529 | Sterimol/B2: 3.06366 | Sterimol/B3: 6.56562 | |||
| Sterimol/B4: 10.9711 | Sterimol/L: 19.4977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 868.685 | Positive charged surface: 661.179 | Negative charged surface: 207.506 | Volume: 553.25 | |||
| Hydrophobic surface: 639.026 | Hydrophilic surface: 229.659 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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