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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/NC(=O)CCCC)/C |
| InChI: | InChI=1/C32H39N3O10/c1-5-6-10-21(36)35-34-15(3)32(42)12-17-24(20(13-32)45-22-11-18(33)27(37)14(2)44-22)31(41)26-25(29(17)39)28(38)16-8-7-9-19(43-4)23(16)30(26)40/h7-9,14,18,20,22,27,37,39,41-42H,5-6,10-13,33H2,1-4H3,(H,35,36)/p+1/b34-15+/t14-,18-,20-,22-,27+,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=127.5 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 626.683 g/mol | logS: -5.63394 | SlogP: 1.50087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0769721 | Sterimol/B1: 3.06617 | Sterimol/B2: 3.76791 | Sterimol/B3: 6.51388 | |||
| Sterimol/B4: 10.0819 | Sterimol/L: 24.3121 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 932.996 | Positive charged surface: 690.816 | Negative charged surface: 242.18 | Volume: 569.75 | |||
| Hydrophobic surface: 617.977 | Hydrophilic surface: 315.019 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | 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: 3 | Oprea's lead like rule: 0 | ||||
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