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| SMILES: | O1C2CC3([NH+](CCCC3)C(C2)(c2cc(O)c(OC)cc2-c2cc(CCC1=O)ccc2O) C)C |
| InChI: | InChI=1/C27H33NO5/c1-26-10-4-5-11-28(26)27(2)16-18(15-26)33-25(31)9-7-17-6-8-22(29)20(12-17)19-13-24(32-3)23(30)14-21(19)27/h6,8,12-14,18,29-30H,4-5,7,9-11,15-16H2,1-3H3/p+1/t18-,26-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=135.786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.571 g/mol | logS: -5.41971 | SlogP: 3.77937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173802 | Sterimol/B1: 2.84641 | Sterimol/B2: 4.97853 | Sterimol/B3: 6.07632 | |||
| Sterimol/B4: 7.09747 | Sterimol/L: 14.1661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.319 | Positive charged surface: 463.915 | Negative charged surface: 172.272 | Volume: 444.375 | |||
| Hydrophobic surface: 503.606 | Hydrophilic surface: 133.713 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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