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| SMILES: | O1C(COC(=O)C23CC4CC(C2)CC(C3)C4)C(O)C(O)C1N1C=CC(=NC1=O)N |
| InChI: | InChI=1/C20H27N3O6/c21-14-1-2-23(19(27)22-14)17-16(25)15(24)13(29-17)9-28-18(26)20-6-10-3-11(7-20)5-12(4-10)8-20/h1-2,10-13,15-17,24-25H,3-9H2,(H2,21,22,27)/t10-,11+,12-,13-,15-,16+,17-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=100.219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.451 g/mol | logS: -4.08099 | SlogP: 0.4992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0860993 | Sterimol/B1: 2.91603 | Sterimol/B2: 3.61855 | Sterimol/B3: 4.80558 | |||
| Sterimol/B4: 7.96086 | Sterimol/L: 16.3087 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.041 | Positive charged surface: 479.146 | Negative charged surface: 161.894 | Volume: 360.75 | |||
| Hydrophobic surface: 412.522 | Hydrophilic surface: 228.519 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.