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| SMILES: | O(CC)c1ccc(cc1OC)C(N1CC(CCC1)C(O)=O)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C26H29NO4/c1-3-31-23-13-12-21(16-24(23)30-2)25(27-14-6-9-22(17-27)26(28)29)20-11-10-18-7-4-5-8-19(18)15-20/h4-5,7-8,10-13,15-16,22,25H,3,6,9,14,17H2,1-2H3,(H,28,29)/t22-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=106.242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.521 g/mol | logS: -5.63478 | SlogP: 5.2286 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.241481 | Sterimol/B1: 2.5242 | Sterimol/B2: 2.79257 | Sterimol/B3: 7.23487 | |||
| Sterimol/B4: 10.8391 | Sterimol/L: 16.3241 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.832 | Positive charged surface: 494.361 | Negative charged surface: 213.418 | Volume: 417.75 | |||
| Hydrophobic surface: 589.287 | Hydrophilic surface: 128.545 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.