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| SMILES: | O(C(=O)C)C1C2C(C)C(=O)C=CC2(C2CCC3\C(=C(\CCC=C(C)C)/C(=O)[O- ])\C(OC(=O)C)CC3(C)C2(C)C1=O)C |
| InChI: | InChI=1/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/p-1/b26-21-/t18-,22-,24-,25+,27-,28-,31-,32-,33-/m0/s1 |
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Potential Energy Epot(MMFF94)=140.349 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 567.699 g/mol | logS: -6.87453 | SlogP: 4.0654 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.159005 | Sterimol/B1: 5.04111 | Sterimol/B2: 5.15926 | Sterimol/B3: 5.30777 | |||
| Sterimol/B4: 9.57481 | Sterimol/L: 18.2559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 835.333 | Positive charged surface: 491.504 | Negative charged surface: 343.829 | Volume: 559.375 | |||
| Hydrophobic surface: 588.57 | Hydrophilic surface: 246.763 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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