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| SMILES: | O1C(C)C(O)C(NC(=O)C[NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c( C1=O)c(OC)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C29H32N2O12/c1-11-24(35)14(31-18(34)9-30)6-19(42-11)43-16-8-29(40,17(33)10-32)7-13-21(16)28(39)23-22(26(13)37)25(36)12-4-3-5-15(41-2)20(12)27(23)38/h3-5,11,14,16,19,24,32,35,37,39-40H,6-10,30H2,1-2H3,(H,31,34)/p+1/t11-,14+,16+,19-,24+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=129.836 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 601.585 g/mol | logS: -3.97778 | SlogP: -1.50383 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.119747 | Sterimol/B1: 2.73848 | Sterimol/B2: 7.33206 | Sterimol/B3: 7.45288 | |||
| Sterimol/B4: 7.98902 | Sterimol/L: 18.9387 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 865.641 | Positive charged surface: 623.504 | Negative charged surface: 242.136 | Volume: 523 | |||
| Hydrophobic surface: 471.163 | Hydrophilic surface: 394.478 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | 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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