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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(=O)CC |
| InChI: | InChI=1/C28H31NO10/c1-4-17(30)28(36)9-13-20(16(10-28)39-18-8-14(29)23(31)11(2)38-18)27(35)22-21(25(13)33)24(32)12-6-5-7-15(37-3)19(12)26(22)34/h5-7,11,14,16,18,23,31,33,35-36H,4,8-10,29H2,1-3H3/p+1/t11-,14+,16-,18-,23+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=107.996 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 542.561 g/mol | logS: -4.21688 | SlogP: 0.79767 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.108159 | Sterimol/B1: 2.10576 | Sterimol/B2: 2.54819 | Sterimol/B3: 6.83869 | |||
| Sterimol/B4: 11.0129 | Sterimol/L: 18.1759 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.206 | Positive charged surface: 566.762 | Negative charged surface: 206.444 | Volume: 482 | |||
| Hydrophobic surface: 475.035 | Hydrophilic surface: 298.171 | |||||
| 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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