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| SMILES: | O(C)C1CC\2\C(=C(\O)/CC(O)CC\C=C\CC(NC(=O)\C=C\C=C/C(=C/2)/C) c2ccccc2)\C1=O |
| InChI: | InChI=1/C29H35NO5/c1-20-11-9-10-16-27(33)30-24(21-12-5-3-6-13-21)15-8-4-7-14-23(31)19-25(32)28-22(17-20)18-26(35-2)29(28)34/h3-6,8-13,16-17,22-24,26,31-32H,7,14-15,18-19H2,1-2H3,(H,30,33)/b8-4+,11-9+,16-10+,20-17-,28-25+/t22-,23+,24+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=167.083 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.601 g/mol | logS: -4.44909 | SlogP: 4.9053 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.102492 | Sterimol/B1: 2.04824 | Sterimol/B2: 3.67719 | Sterimol/B3: 5.82026 | |||
| Sterimol/B4: 9.93457 | Sterimol/L: 19.5507 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.668 | Positive charged surface: 489.978 | Negative charged surface: 249.69 | Volume: 472.375 | |||
| Hydrophobic surface: 633 | Hydrophilic surface: 106.668 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | ||||
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