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| SMILES: | OC1CCCN(CCC(=O)NCc2ccccc2)C1COC(=O)C(O)(c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C30H34N2O5/c33-27-17-10-19-32(20-18-28(34)31-21-23-11-4-1-5-12-23)26(27)22-37-29(35)30(36,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,26-27,33,36H,10,17-22H2,(H,31,34)/t26-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=154.087 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.611 g/mol | logS: -5.40209 | SlogP: 3.5754 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101791 | Sterimol/B1: 3.676 | Sterimol/B2: 4.10682 | Sterimol/B3: 4.88338 | |||
| Sterimol/B4: 9.48599 | Sterimol/L: 19.8215 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 809.757 | Positive charged surface: 523.155 | Negative charged surface: 286.603 | Volume: 494.75 | |||
| Hydrophobic surface: 704.354 | Hydrophilic surface: 105.403 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
