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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)CC |
| InChI: | InChI=1/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14+,16-,17-,22+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.551 g/mol | logS: -4.20538 | SlogP: 1.22857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0774584 | Sterimol/B1: 2.27197 | Sterimol/B2: 3.69233 | Sterimol/B3: 4.97145 | |||
| Sterimol/B4: 12.2348 | Sterimol/L: 17.9855 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.819 | Positive charged surface: 573.839 | Negative charged surface: 189.98 | Volume: 464.5 | |||
| Hydrophobic surface: 492.474 | Hydrophilic surface: 271.345 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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