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| SMILES: | o1cccc1CCC(NC1=CC=C2C(=CC1=O)C([NH2+]C)CCc1c2c(OC)c(OC)c(OC) c1)C |
| InChI: | InChI=1/C28H34N2O5/c1-17(8-10-19-7-6-14-35-19)30-23-13-11-20-21(16-24(23)31)22(29-2)12-9-18-15-25(32-3)27(33-4)28(34-5)26(18)20/h6-7,11,13-17,22,29H,8-10,12H2,1-5H3,(H,30,31)/p+1/t17-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=135.68 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.597 g/mol | logS: -5.59701 | SlogP: 3.20064 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.134549 | Sterimol/B1: 2.5621 | Sterimol/B2: 6.1292 | Sterimol/B3: 6.92357 | |||
| Sterimol/B4: 7.3217 | Sterimol/L: 20.915 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.997 | Positive charged surface: 617.715 | Negative charged surface: 189.282 | Volume: 485.875 | |||
| Hydrophobic surface: 672.317 | Hydrophilic surface: 134.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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