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| SMILES: | O1C2C(c3c1cccc3)C(=CC(N(C(=O)C)C1CCCCC1)C2O)C(=O)NCCO |
| InChI: | InChI=1/C23H30N2O5/c1-14(27)25(15-7-3-2-4-8-15)18-13-17(23(29)24-11-12-26)20-16-9-5-6-10-19(16)30-22(20)21(18)28/h5-6,9-10,13,15,18,20-22,26,28H,2-4,7-8,11-12H2,1H3,(H,24,29)/t18-,20-,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.0421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.502 g/mol | logS: -3.47051 | SlogP: 1.4904 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196464 | Sterimol/B1: 2.26904 | Sterimol/B2: 3.44722 | Sterimol/B3: 7.24008 | |||
| Sterimol/B4: 9.42024 | Sterimol/L: 15.4901 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.304 | Positive charged surface: 477.353 | Negative charged surface: 193.952 | Volume: 394.625 | |||
| Hydrophobic surface: 535.765 | Hydrophilic surface: 135.539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.