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| SMILES: | o1nc(C)c(COc2cc(ccc2)C(OCC(=O)NC2CCCC(C)C2C)=O)c1C |
| InChI: | InChI=1/C23H30N2O5/c1-14-7-5-10-21(15(14)2)24-22(26)13-29-23(27)18-8-6-9-19(11-18)28-12-20-16(3)25-30-17(20)4/h6,8-9,11,14-15,21H,5,7,10,12-13H2,1-4H3,(H,24,26)/t14-,15+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=91.8924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.502 g/mol | logS: -5.21872 | SlogP: 4.23454 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0316494 | Sterimol/B1: 2.50425 | Sterimol/B2: 2.57376 | Sterimol/B3: 6.07416 | |||
| Sterimol/B4: 6.67981 | Sterimol/L: 22.9716 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.621 | Positive charged surface: 473.811 | Negative charged surface: 267.81 | Volume: 404 | |||
| Hydrophobic surface: 594.271 | Hydrophilic surface: 147.35 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.