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| SMILES: | O(C=O)C1C23C(CC(C2)C1(C)C)C(C(=O)[O-])C(CC3)C(O)=O |
| InChI: | InChI=1/C16H22O6/c1-15(2)8-5-10-11(13(20)21)9(12(18)19)3-4-16(10,6-8)14(15)22-7-17/h7-11,14H,3-6H2,1-2H3,(H,18,19)(H,20,21)/p-1/t8-,9+,10+,11-,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.0418 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.338 g/mol | logS: -1.93599 | SlogP: 0.4411 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.230033 | Sterimol/B1: 3.81552 | Sterimol/B2: 4.0396 | Sterimol/B3: 4.78474 | |||
| Sterimol/B4: 5.09511 | Sterimol/L: 13.0366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 485.739 | Positive charged surface: 292.822 | Negative charged surface: 192.917 | Volume: 280.875 | |||
| Hydrophobic surface: 240.595 | Hydrophilic surface: 245.144 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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