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| SMILES: | o1c(ccc1C)C(N(C(=O)C=1c2c(Oc3c(C=1)cccc3)cccc2)CCO)C(=O)NC1C CCC1 |
| InChI: | InChI=1/C29H30N2O5/c1-19-14-15-26(35-19)27(28(33)30-21-9-3-4-10-21)31(16-17-32)29(34)23-18-20-8-2-6-12-24(20)36-25-13-7-5-11-22(23)25/h2,5-8,11-15,18,21,27,32H,3-4,9-10,16-17H2,1H3,(H,30,33)/t27-/m0/s1 |
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Potential Energy Epot(MMFF94)=210.566 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.568 g/mol | logS: -6.60435 | SlogP: 4.95082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0890355 | Sterimol/B1: 2.12493 | Sterimol/B2: 2.79903 | Sterimol/B3: 5.38346 | |||
| Sterimol/B4: 11.7744 | Sterimol/L: 18.8802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.507 | Positive charged surface: 501.5 | Negative charged surface: 268.007 | Volume: 468.875 | |||
| Hydrophobic surface: 707.12 | Hydrophilic surface: 62.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.